DEFACTINIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: Parent
UNII: 53O87HA2QU

Structure
InChI Key FWLMVFUGMHIOAA-UHFFFAOYSA-N
Smile CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21F3N8O3S
Molecular Weight 510.5
AlogP 2.4
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 142.1
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Focal adhesion kinase 1 inhibitor PubMed PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- 1-4 - - 89

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Mesothelioma 2 D008654 ClinicalTrials
Carcinoma, Pancreatic Ductal 2 D021441 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials

Related Entries

Salt

Cross References

Resources Reference
CAS NUMBER 1073154-85-4
ChEMBL CHEMBL3137331
DrugBank DB12282
FDA SRS 53O87HA2QU
Guide to Pharmacology 7910
PDB 7KD
PubChem 25117126
SureChEMBL SCHEMBL1627234
ZINC ZINC000103297739
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