DEFACTINIB HYDROCHLORIDE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: Salt
UNII: L2S469LM49
Parent Compound: DEFACTINIB

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22ClF3N8O3S
Molecular Weight 546.96
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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Mesothelioma 2 D008654 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials
Colorectal Neoplasms 1 D015179 ClinicalTrials
Ovarian Neoplasms 1 D010051 ClinicalTrials

Related Entries

Parent

Cross References

Resources Reference
ChEMBL CHEMBL3137305
FDA SRS L2S469LM49
PubChem 25117347
SureChEMBL SCHEMBL1626017
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