BAFETINIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: NVW4Z03I9B

Structure
InChI Key ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
Smile Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChI
InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H31F3N8O
Molecular Weight 576.63
AlogP 5.39
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 99.17
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 42.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Tyrosine-protein kinase ABL inhibitor PubMed
Primary Target
ABL proto-oncogene 1, non-receptor tyrosine kinase
LYN proto-oncogene, Src family tyrosine kinase
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 26 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 11 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Lymphocytic, Chronic, B-Cell 2 D015451 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 859212-16-1
ChEMBL CHEMBL206834
DrugBank DB11851
FDA SRS NVW4Z03I9B
Human Metabolome Database HMDB0240206
Guide to Pharmacology 7906
PDB 406
PubChem 11387605
SureChEMBL SCHEMBL2684766
ZINC ZINC000022940637
CONTENTS