N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

Identification

Name
N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
Accession Number
DB08042
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: 420.4644
Monoisotopic: 420.190988664
Chemical Formula
C22H24N6O3
InChI Key
FLXGQDHYCWXTAI-UHFFFAOYSA-N
InChI
InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)
IUPAC Name
N4-methyl-N4-(3-methyl-1H-indazol-6-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILES
COC1=CC(NC2=NC(=CC=N2)N(C)C2=CC3=C(C=C2)C(C)=NN3)=CC(OC)=C1OC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UVascular endothelial growth factor receptor 2Not AvailableHumans
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
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

References

General References
Not Available
External Links
PubChem Compound
24941243
PubChem Substance
99444513
ChemSpider
25061012
ZINC
ZINC000019870407
PDBe Ligand
KIM
PDB Entries
3cjg

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 Solubility0.034 mg/mLALOGPS
logP4.05ALOGPS
logP3.41ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.15ChemAxon
pKa (Strongest Basic)5.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.42 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity118.85 m3·mol-1ChemAxon
Polarizability43.78 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9436
Caco-2 permeable+0.6239
P-glycoprotein substrateNon-substrate0.6993
P-glycoprotein inhibitor IInhibitor0.558
P-glycoprotein inhibitor IINon-inhibitor0.5857
Renal organic cation transporterNon-inhibitor0.8017
CYP450 2C9 substrateNon-substrate0.8726
CYP450 2D6 substrateNon-substrate0.8399
CYP450 3A4 substrateSubstrate0.545
CYP450 1A2 substrateInhibitor0.7041
CYP450 2C9 inhibitorNon-inhibitor0.514
CYP450 2D6 inhibitorNon-inhibitor0.8049
CYP450 2C19 inhibitorInhibitor0.5936
CYP450 3A4 inhibitorNon-inhibitor0.7151
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7187
Ames testAMES toxic0.6004
CarcinogenicityNon-carcinogens0.8584
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4645 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7433
hERG inhibition (predictor II)Non-inhibitor0.762
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 alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Alkyldiarylamines
Alternative Parents
Methoxyanilines / Indazoles / Phenoxy compounds / Methoxybenzenes / Anisoles / Aminopyrimidines and derivatives / Alkyl aryl ethers / Imidolactams / Pyrazoles / Heteroaromatic compounds
show 4 more
Substituents
Alkyldiarylamine / Benzopyrazole / Indazole / Methoxyaniline / Methoxybenzene / Anisole / Aniline or substituted anilines / Phenoxy compound / Phenol ether / Alkyl aryl ether
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Vascular endothelial growth factor-activated receptor activity
Specific Function
Tyrosine-protein kinase that acts as a cell-surface receptor for VEGFA, VEGFC and VEGFD. Plays an essential role in the regulation of angiogenesis, vascular development, vascular permeability, and ...
Gene Name
KDR
Uniprot ID
P35968
Uniprot Name
Vascular endothelial growth factor receptor 2
Molecular Weight
151525.555 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 15:27 / Updated on March 01, 2020 20:10

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