Defactinib HydrochlorideProduct ingredient for Defactinib

Name
Defactinib Hydrochloride
Drug Entry
Defactinib

Defactinib has been investigated for the treatment of Malignant Pleural Mesothelioma.

Accession Number
DBSALT002170
Structure
Synonyms
BENZAMIDE, N-METHYL-4-((4-(((3-(METHYL(METHYLSULFONYL)AMINO)-2-PYRAZINYL)METHYL)AMINO)-5-(TRIFLUOROMETHYL)-2-PYRIMIDINYL)AMINO)-, HYDROCHLORIDE (1:1) / N-METHYL-4-((4-(((3-METHYL(METHYLSULFONYL)AMINO)PYRAZIN-2-YL)METHYL)AMINO)-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL)AMINO)BENZAMIDE HYDROCHLORIDE / N-METHYL-4-((4-(((3-METHYL(METHYLSULFONYL)AMINOPYRAZIN-2-YL)METHYL)AMINO)-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL)AMINO)BENZAMIDE HYDROCHLORIDE / N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]pyrazin-2-yl}methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzamide monohydrochloride / N-methyl-4-({4-[({3-methyl(methylsulfonyl)amino]pyrazin-2-yl}methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzamide hydrochloride / VS-6063 HYDROCHLORIDE
UNII
L2S469LM49
CAS Number
1073160-26-5
Weight
Average: 546.95
Monoisotopic: 546.11762
Chemical Formula
C20H22ClF3N8O3S
InChI Key
RCHQNUQAHJNRBY-UHFFFAOYSA-N
InChI
InChI=1S/C20H21F3N8O3S.ClH/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);1H
IUPAC Name
N-methyl-4-{[4-({[3-(N-methylmethanesulfonamido)pyrazin-2-yl]methyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide hydrochloride
SMILES
Cl.CNC(=O)C1=CC=C(NC2=NC=C(C(NCC3=C(N=CC=N3)N(C)S(C)(=O)=O)=N2)C(F)(F)F)C=C1
ChemSpider
32695162
ChEMBL
CHEMBL3137305
Predicted Properties
PropertyValueSource
Water Solubility0.0184 mg/mLALOGPS
logP2.39ALOGPS
logP0.75Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.63Chemaxon
pKa (Strongest Basic)4.03Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area142.1 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity123.28 m3·mol-1Chemaxon
Polarizability46.05 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon