6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine

Identification

Generic Name
6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine
DrugBank Accession Number
DB08318
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 247.2532
Monoisotopic: 247.106924685
Chemical Formula
C11H13N5O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBiotin carboxylaseNot AvailableEscherichia coli (strain K12)
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
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds / Alkoxy-S-triazines / 1,3,5-triazine-2,4-diamines / Alkyl aryl ethers / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
1,3,5-triazine / 2,4-diamine-s-triazine / Alkoxy-s-triazine / Alkyl aryl ether / Amine / Amino-1,3,5-triazine / Aminotriazine / Aromatic heteromonocyclic compound / Azacycle / Ether
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LRQXUZUFSOQMGU-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N5O2/c12-9-14-10(13)16-11(15-9)18-7-6-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,16)
IUPAC Name
6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine
SMILES
NC1=NC(OCCOC2=CC=CC=C2)=NC(N)=N1

References

General References
Not Available
PubChem Compound
25271557
PubChem Substance
99444789
ChemSpider
25058066
BindingDB
32650
ZINC
ZINC000053683076
PDBe Ligand
OA5
PDB Entries
2w6q

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 Solubility3.86 mg/mLALOGPS
logP0.93ALOGPS
logP1.72Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)15.21Chemaxon
pKa (Strongest Basic)6.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area109.17 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity68.78 m3·mol-1Chemaxon
Polarizability25.3 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9212
Blood Brain Barrier+0.9737
Caco-2 permeable-0.57
P-glycoprotein substrateNon-substrate0.7395
P-glycoprotein inhibitor INon-inhibitor0.743
P-glycoprotein inhibitor IINon-inhibitor0.8636
Renal organic cation transporterNon-inhibitor0.6515
CYP450 2C9 substrateNon-substrate0.8538
CYP450 2D6 substrateNon-substrate0.7973
CYP450 3A4 substrateNon-substrate0.6085
CYP450 1A2 substrateNon-inhibitor0.5201
CYP450 2C9 inhibitorNon-inhibitor0.6276
CYP450 2D6 inhibitorNon-inhibitor0.8884
CYP450 2C19 inhibitorInhibitor0.5236
CYP450 3A4 inhibitorNon-inhibitor0.9285
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.549
Ames testAMES toxic0.5199
CarcinogenicityNon-carcinogens0.9415
BiodegradationNot ready biodegradable0.9972
Rat acute toxicity2.0051 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7763
hERG inhibition (predictor II)Non-inhibitor0.6791
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002g-9400000000-4ee3cf10be8a84260891
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0390000000-299cffba0461eabe3361
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-5900000000-cfab7f93d06edc8f8947
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002r-6920000000-e3769c663a2cbb220e28
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9200000000-49e6e791d6eef6a0bc40
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9210000000-ed56cb84db1032efad1d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00vi-9520000000-d68f6ebaa839a09af21f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-152.74239
predicted
DeepCCS 1.0 (2019)
[M+H]+155.10039
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.19353
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the ca...
Gene Name
accC
Uniprot ID
P24182
Uniprot Name
Biotin carboxylase
Molecular Weight
49320.32 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. [Article]

Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52