Details of the Drug

General Information of Drug (ID: DMGBLI3)

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

Disease Entry	ICD 11	Status	REF
Mesothelioma	2C51.2	Phase 2	[1]
Ovarian cancer	2C73	Phase 2	[2]
Pancreatic cancer	2C10	Phase 1	[2]
Solid tumour/cancer	2A00-2F9Z	Phase 1	[3]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

510.5

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C20H21F3N8O3S
IUPAC Name: N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
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

Cross-matching ID

PubChem CID: 25117126
CAS Number: 1073154-85-4
DrugBank ID: DB12282
TTD ID: D0Y1UO

Combinatorial Drugs (CBD)

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Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Focal adhesion kinase 1 (FAK)	TTON5IT	FAK1_HUMAN	Inhibitor	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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	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).
4	Role of focal adhesion kinase in regulating YB-1-mediated paclitaxel resistance in ovarian cancer. J Natl Cancer Inst. 2013 Oct 2;105(19):1485-95.