Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR3231)
Drug Name
VS-6063
Synonyms
Defactinib hydrochloride; 1073160-26-5; Defactinib (hydrochloride); UNII-L2S469LM49; Defactinib hydrochloride [USAN]; L2S469LM49; Defactinib hydrochloride (USAN); Benzamide, N-methyl-4-[[4-[[[3-[methyl(methylsulfonyl)amino]-2-pyrazinyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-, hydrochloride; Defactinib HCl; Benzamide, N-methyl-4-((4-(((3-(methyl(methylsulfonyl)amino)-2-pyrazinyl)methyl)amino)-5-(trifluoromethyl)-2-pyrimidinyl)amino)-, hydrochloride (1:1); Benzamide, N-methyl-4-[[4-[[[3-[methyl(methylsu
Indication Mesothelioma [ICD11: 2C51] Phase 2 [1]
Ovarian cancer [ICD11: ICD11: 2C73] Phase 2 [2]
Pancreatic cancer [ICD11: ICD11: 2C10] Phase 1 [3]
Solid tumour/cancer [ICD11: ICD11: 2A00-2F9Z] Phase 1 [4]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 510.5 Topological Polar Surface Area 151
Heavy Atom Count 35 Rotatable Bond Count 8
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 13
Cross-matching ID
PubChem CID
25117126
CAS Number
1073154-85-4
TTD Drug ID
D0Y1UO
Formula
C20H21F3N8O3S
Canonical SMILES
CNC(=O)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=NC=CN=C3N(C)S(=O)(=O)C)C(F)(F)F
InChI
InChI=1S/C20H21F3N8O3S/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)
InChIKey
FWLMVFUGMHIOAA-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
VS-6063 M3 DM019695 N. A. Unclear - Unclear 1 [5]
VS-6063 M4 DM019698 N. A. Unclear - Unclear 1 [5]
VS-6063 M2 DM019696 N. A. Unclear - Unclear 2 [5]
VS-6063 M5 DM019697 N. A. Unclear - Unclear 3 [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012414 VS-6063 VS-6063 M3 Unclear - Unclear Unclear [5]
MR012417 VS-6063 VS-6063 M4 Unclear - Unclear Unclear [5]
MR012415 VS-6063 M3 VS-6063 M2 Unclear - Unclear Unclear [5]
MR012416 VS-6063 M2 VS-6063 M5 Unclear - Unclear Unclear [5]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[5]
References
1 ClinicalTrials.gov (NCT01870609) Placebo Controlled Study of VS-6063 in Subjects With Malignant Pleural Mesothelioma. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7910).
5 A first-in-Asian phase 1 study to evaluate safety, pharmacokinetics and clinical activity of VS-6063, a focal adhesion kinase (FAK) inhibitor in Japanese patients with advanced solid tumors

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