N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE

Identification

Name
N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE
Accession Number
DB07251
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 417.846
Monoisotopic: 417.12038186
Chemical Formula
C19H20ClN5O4
InChI Key
ZVWFECUPYCFYBL-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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEphrin type-B receptor 4Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24836812
PubChem Substance
99443722
ChemSpider
22376396
BindingDB
25202
ChEMBL
CHEMBL403673
HET
7X3
PDB Entries
2vwv

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.026 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 RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 inhibitorNon-inhibitor0.7083
CYP450 2D6 inhibitorNon-inhibitor0.8447
CYP450 2C19 inhibitorNon-inhibitor0.5572
CYP450 3A4 inhibitorNon-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
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

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Aniline and substituted anilines
Direct Parent
Methoxyanilines
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Anisoles / 1,3,5-triazine-2,4-diamines / Chlorobenzenes / Alkyl aryl ethers / Aryl chlorides / 1,3,5-triazines / Heteroaromatic compounds / Secondary amines
show 4 more
Substituents
Methoxyaniline / Phenoxy compound / 2,4-diamine-s-triazine / Anisole / Methoxybenzene / Phenol ether / Alkyl aryl ether / Amino-1,3,5-triazine / Aminotriazine / Chlorobenzene
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Transmembrane receptor protein tyrosine kinase activity
Specific Function
Receptor tyrosine kinase which binds promiscuously transmembrane ephrin-B family ligands residing on adjacent cells, leading to contact-dependent bidirectional signaling into neighboring cells. The...
Gene Name
EPHB4
Uniprot ID
P54760
Uniprot Name
Ephrin type-B receptor 4
Molecular Weight
108269.26 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 15:19 / Updated on December 01, 2017 15:48