Identification
- Generic Name
- Terbutryn
- DrugBank Accession Number
- DB08215
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Terbutryn (DB08215)
- Weight
- Average: 241.356
Monoisotopic: 241.136116323 - Chemical Formula
- C10H19N5S
- Synonyms
- Terbutryn
- Terbutryne
- External IDs
- GS 14260
- HS-14260
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhotosynthetic reaction center cytochrome c subunit Not Available Rhodopseudomonas viridis UReaction center protein H chain Not Available Rhodopseudomonas viridis UReaction center protein L chain Not Available Rhodopseudomonas viridis UReaction center protein M chain Not Available Rhodopseudomonas viridis UReaction center protein L chain Not Available Rhodobacter sphaeroides UReaction center protein M chain Not Available Rhodobacter sphaeroides UReaction center protein H chain Not Available Rhodobacter 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
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)
- Affected organisms
- Not Available
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
- External Links
- 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
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
Property Value Source Water Solubility 0.034 mg/mL ALOGPS logP 3.65 ALOGPS logP 2.88 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 14.31 Chemaxon pKa (Strongest Basic) 6.72 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 62.73 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 74.06 m3·mol-1 Chemaxon Polarizability 27.19 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8445 Blood Brain Barrier + 0.8296 Caco-2 permeable - 0.5433 P-glycoprotein substrate Non-substrate 0.6094 P-glycoprotein inhibitor I Non-inhibitor 0.7183 P-glycoprotein inhibitor II Non-inhibitor 0.7029 Renal organic cation transporter Non-inhibitor 0.7984 CYP450 2C9 substrate Non-substrate 0.8618 CYP450 2D6 substrate Non-substrate 0.742 CYP450 3A4 substrate Non-substrate 0.6422 CYP450 1A2 substrate Inhibitor 0.7549 CYP450 2C9 inhibitor Non-inhibitor 0.5727 CYP450 2D6 inhibitor Non-inhibitor 0.8623 CYP450 2C19 inhibitor Inhibitor 0.7353 CYP450 3A4 inhibitor Non-inhibitor 0.7837 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6034 Ames test Non AMES toxic 0.8269 Carcinogenicity Non-carcinogens 0.9016 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.1037 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9829 hERG inhibition (predictor II) Non-inhibitor 0.7993
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.2781145 predictedDarkChem Lite v0.1.0 [M-H]- 160.0567248 predictedDarkChem Lite v0.1.0 [M-H]- 168.4587145 predictedDarkChem Lite v0.1.0 [M-H]- 152.25868 predictedDeepCCS 1.0 (2019) [M+H]+ 168.8719145 predictedDarkChem Lite v0.1.0 [M+H]+ 164.1655345 predictedDarkChem Lite v0.1.0 [M+H]+ 168.9014145 predictedDarkChem Lite v0.1.0 [M+H]+ 154.61668 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.5646145 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.549882 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.6593145 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.66678 predictedDeepCCS 1.0 (2019)
Targets
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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
- 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. [Article]
- 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
- 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. [Article]
- 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
- 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. [Article]
- 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
- 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. [Article]
- 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
- 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. [Article]
- 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
- 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. [Article]
- 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
- 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. [Article]
Drug created at September 15, 2010 21:29 / Updated at June 12, 2020 16:52