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Identification
NameN'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE
Accession NumberDB07251
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 417.846
Monoisotopic: 417.12038186
Chemical FormulaC19H20ClN5O4
InChI KeyZVWFECUPYCFYBL-UHFFFAOYSA-N
InChI
InChI=1S/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)
IUPAC Name
2-N-(3-chloro-4-methoxyphenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILES
COC1=CC(NC2=NC=NC(NC3=CC(Cl)=C(OC)C=C3)=N2)=CC(OC)=C1OC
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenol Ethers
Direct parentAnisoles
Alternative parentsAlkyl Aryl Ethers; Aminotriazines; Chlorobenzenes; Aryl Chlorides; Secondary Amines; Polyamines; Organochlorides
Substituentsalkyl aryl ether; chlorobenzene; amino-1,3,5-triazine; triazine; aryl chloride; aryl halide; polyamine; secondary amine; ether; organochloride; organohalogen; amine; organonitrogen compound
Classification descriptionThis compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9462
Blood Brain Barrier + 0.7268
Caco-2 permeable + 0.6547
P-glycoprotein substrate Non-substrate 0.6428
P-glycoprotein inhibitor I Non-inhibitor 0.7232
P-glycoprotein inhibitor II Non-inhibitor 0.787
Renal organic cation transporter Non-inhibitor 0.8542
CYP450 2C9 substrate Non-substrate 0.8263
CYP450 2D6 substrate Non-substrate 0.8586
CYP450 3A4 substrate Substrate 0.5221
CYP450 1A2 substrate Inhibitor 0.6845
CYP450 2C9 substrate Non-inhibitor 0.7083
CYP450 2D6 substrate Non-inhibitor 0.8447
CYP450 2C19 substrate Non-inhibitor 0.5572
CYP450 3A4 substrate Non-inhibitor 0.5586
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8359
Ames test Non AMES toxic 0.8005
Carcinogenicity Non-carcinogens 0.8963
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.1409 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8696
hERG inhibition (predictor II) Non-inhibitor 0.8315
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.60e-02 g/lALOGPS
logP4.23ALOGPS
logP4.07ChemAxon
logS-4.2ALOGPS
pKa (strongest acidic)12.28ChemAxon
pKa (strongest basic)3.3ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count9ChemAxon
hydrogen donor count2ChemAxon
polar surface area99.65ChemAxon
rotatable bond count8ChemAxon
refractivity110.04ChemAxon
polarizability42.3ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound24836812
PubChem Substance99443722
ChemSpider22376396
HET7X3
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Ephrin type-B receptor 4

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Ephrin type-B receptor 4 P54760 Details

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

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Drug created on September 15, 2010 15:19 / Updated on September 16, 2013 18:05