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
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 Atypical protein kinase group Atypical protein kinase BCR family
- 5.8 15 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MAPKAPK subfamily
- - 23 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MLCK family
- - 1209 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- - 1723 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 11392 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- - 2059 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase MLK subfamily
- - 65 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- - 1135 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- - 1469 - -
Enzyme Kinase Protein Kinase TKL protein kinase group
- - 1135 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 26 10 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Csk family
- - 2154 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- - 14 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 1299 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - 3132 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- - 2416 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 11-19 1444 - -
Enzyme Oxidoreductase
- - 6869 - -
Enzyme Transferase
- - 6185 - 11.17
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -4.54-25.1
Other cytosolic protein
- 5.8 15 - -

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
ChEBI 197107
ChEMBL CHEMBL206834
DrugBank DB11851
FDA SRS NVW4Z03I9B
Human Metabolome Database HMDB0240206
Guide to Pharmacology 7906
PDB 406
PubChem 11387605
SureChEMBL SCHEMBL2684766
ZINC ZINC000022940637
CONTENTS