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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
N2-(3-chloro-4-methoxyphenyl)-N4-(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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilines
Direct ParentMethoxyanilines
Alternative Parents
Substituents
  • Methoxyaniline
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Halobenzene
  • Chlorobenzene
  • Amino-1,3,5-triazine
  • Alkyl aryl ether
  • 1,3,5-triazine
  • Triazine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9462
Blood Brain Barrier+0.7268
Caco-2 permeable+0.6547
P-glycoprotein substrateNon-substrate0.6428
P-glycoprotein inhibitor INon-inhibitor0.7232
P-glycoprotein inhibitor IINon-inhibitor0.787
Renal organic cation transporterNon-inhibitor0.8542
CYP450 2C9 substrateNon-substrate0.8263
CYP450 2D6 substrateNon-substrate0.8586
CYP450 3A4 substrateSubstrate0.5221
CYP450 1A2 substrateInhibitor0.6845
CYP450 2C9 substrateNon-inhibitor0.7083
CYP450 2D6 substrateNon-inhibitor0.8447
CYP450 2C19 substrateNon-inhibitor0.5572
CYP450 3A4 substrateNon-inhibitor0.5586
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8359
Ames testNon AMES toxic0.8005
CarcinogenicityNon-carcinogens0.8963
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.1409 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8696
hERG inhibition (predictor II)Non-inhibitor0.8315
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.026 mg/mLALOGPS
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 Area99.65 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity110.04 m3·mol-1ChemAxon
Polarizability42.3 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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