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
- External Links
- ChemSpider
- 32695162
- ChEMBL
- CHEMBL3137305
- Predicted Properties
Property Value Source Water Solubility 0.0184 mg/mL ALOGPS logP 2.39 ALOGPS logP 0.75 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 12.63 Chemaxon pKa (Strongest Basic) 4.03 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 142.1 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 123.28 m3·mol-1 Chemaxon Polarizability 46.05 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon