Terbutryn

Identification

Name
Terbutryn
Accession Number
DB08215
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 241.356
Monoisotopic: 241.136116323
Chemical Formula
C10H19N5S
Synonyms
  • Terbutryn
  • Terbutryne
External IDs
  • GS 14260
  • HS-14260

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhotosynthetic reaction center cytochrome c subunitNot AvailableRhodopseudomonas viridis
UReaction center protein H chainNot AvailableRhodopseudomonas viridis
UReaction center protein L chainNot AvailableRhodopseudomonas viridis
UReaction center protein M chainNot AvailableRhodopseudomonas viridis
UReaction center protein L chainNot AvailableRhodobacter sphaeroides
UReaction center protein M chainNot AvailableRhodobacter sphaeroides
UReaction center protein H chainNot AvailableRhodobacter sphaeroides
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half-life
Not Available
Clearance
Not Available
Adverse Effects
Medicalerrors
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Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Triazines
Sub Class
1,3,5-triazines
Direct Parent
Methylthio-s-triazines
Alternative Parents
Alkyl-2-thio-S-triazines / 1,3,5-triazine-2,4-diamines / Secondary alkylarylamines / N-aliphatic s-triazines / Alkylarylthioethers / Heteroaromatic compounds / Sulfenyl compounds / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
2,4-diamine-s-triazine / Alkyl-2-thio-s-triazine / Alkylarylthioether / Amine / Amino-1,3,5-triazine / Aminotriazine / Aromatic heteromonocyclic compound / Aryl thioether / Azacycle / Heteroaromatic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
diamino-1,3,5-triazine, methylthio-1,3,5-triazine (CHEBI:44156) / Triazine herbicides (C18811)

Chemical Identifiers

UNII
ZXL474TLFP
CAS number
886-50-0
InChI Key
IROINLKCQGIITA-UHFFFAOYSA-N
InChI
InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
IUPAC Name
N2-tert-butyl-N4-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
SMILES
CCNC1=NC(SC)=NC(NC(C)(C)C)=N1

References

General References
Not Available
KEGG Compound
C18811
PubChem Compound
13450
PubChem Substance
99444686
ChemSpider
12874
ChEBI
44156
ChEMBL
CHEMBL1234490
ZINC
ZINC000002008092
PDBe Ligand
MST
PDB Entries
1dxr / 2bnp / 2bns / 4v82

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.034 mg/mLALOGPS
logP3.65ALOGPS
logP2.88ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)14.31ChemAxon
pKa (Strongest Basic)6.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.73 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity74.06 m3·mol-1ChemAxon
Polarizability27.19 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8445
Blood Brain Barrier+0.8296
Caco-2 permeable-0.5433
P-glycoprotein substrateNon-substrate0.6094
P-glycoprotein inhibitor INon-inhibitor0.7183
P-glycoprotein inhibitor IINon-inhibitor0.7029
Renal organic cation transporterNon-inhibitor0.7984
CYP450 2C9 substrateNon-substrate0.8618
CYP450 2D6 substrateNon-substrate0.742
CYP450 3A4 substrateNon-substrate0.6422
CYP450 1A2 substrateInhibitor0.7549
CYP450 2C9 inhibitorNon-inhibitor0.5727
CYP450 2D6 inhibitorNon-inhibitor0.8623
CYP450 2C19 inhibitorInhibitor0.7353
CYP450 3A4 inhibitorNon-inhibitor0.7837
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6034
Ames testNon AMES toxic0.8269
CarcinogenicityNon-carcinogens0.9016
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.1037 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9829
hERG inhibition (predictor II)Non-inhibitor0.7993
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0900000000-51d8a2bf0c67cc76e27c
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0006-0090000000-b75b1d3a672546207322
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0006-0490000000-e6278ebfef32b01da284
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0910000000-a2f3c75f16c9a16ba186
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-2900000000-557b2e8b26259a26f940
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00ku-7900000000-37dcdbd2583a9a91a680
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-01b9-9400000000-503114d691a60796fbf3
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0006-0090000000-6881ca1dc4fd10dc932a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0006-0490000000-c1d87829955cdfd5f5dc
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0910000000-065ea0c374a05f91dc33
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-2900000000-ee1253fb4205ddf57751
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00ku-7900000000-1fb53dbe42450c42aa9e
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-01b9-9400000000-160719d46b93f3e6ab20
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0900000000-e45e494fe46b4b6b6018
MS/MS Spectrum - , positiveLC-MS/MSsplash10-000i-2900000000-fd5ca9d36a082da8dca8
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-000l-1950000000-79a18a1b53b3f83c8325

Targets

Drugtargets
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Kind
Protein
Organism
Rhodopseudomonas viridis
Pharmacological action
Unknown
General Function
Iron ion binding
Specific Function
The reaction center of purple bacteria contains a tightly bound cytochrome molecule which re-reduces the photo oxidized primary electron donor.
Gene Name
pufC
Uniprot ID
P07173
Uniprot Name
Photosynthetic reaction center cytochrome c subunit
Molecular Weight
39370.915 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Rhodopseudomonas viridis
Pharmacological action
Unknown
General Function
Electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity
Specific Function
The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
Gene Name
puhA
Uniprot ID
P06008
Uniprot Name
Reaction center protein H chain
Molecular Weight
28498.245 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Rhodopseudomonas viridis
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
Gene Name
pufL
Uniprot ID
P06009
Uniprot Name
Reaction center protein L chain
Molecular Weight
30578.225 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Rhodopseudomonas viridis
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
Gene Name
pufM
Uniprot ID
P06010
Uniprot Name
Reaction center protein M chain
Molecular Weight
36035.285 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Rhodobacter sphaeroides
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
Gene Name
pufL
Uniprot ID
P0C0Y8
Uniprot Name
Reaction center protein L chain
Molecular Weight
31456.505 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Rhodobacter sphaeroides
Pharmacological action
Unknown
General Function
The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
Specific Function
Bacteriochlorophyll binding
Gene Name
pufM
Uniprot ID
P0C0Y9
Uniprot Name
Reaction center protein M chain
Molecular Weight
34508.725 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Rhodobacter sphaeroides
Pharmacological action
Unknown
General Function
Electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity
Specific Function
The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
Gene Name
puhA
Uniprot ID
P0C0Y7
Uniprot Name
Reaction center protein H chain
Molecular Weight
28035.115 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 21:29 / Updated on June 12, 2020 16:52