OLVEREMBATINIB

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Synonyms
Status
Molecule Category Free-form
UNII KV1M7Q3CBP

Structure

InChI Key TZKBVRDEOITLRB-UHFFFAOYSA-N
Smiles Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
InChI
InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H27F3N6O
Molecular Weight 532.57
AlogP 4.68
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 77.15
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 39.0

Pharmacology

Mechanism of Action Action Reference
Bcr/Abl fusion protein inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 990 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 110 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 0.15-0.71 0.18-3.2 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.13-990 0.18-3.2 - -
Mus musculus
- 0.2-170 - - -

Target Conservation

Protein: Bcr/Abl fusion protein
Description: Tyrosine-protein kinase ABL1
Organism : Homo sapiens
P00519 ENSG00000097007
Protein: Bcr/Abl fusion protein
Description: Breakpoint cluster region protein
Organism : Homo sapiens
P11274 ENSG00000186716

Cross References

Resources Reference
ChEMBL CHEMBL2316582
DrugBank DB16185
FDA SRS KV1M7Q3CBP
Guide to Pharmacology 10630
SureChEMBL SCHEMBL3424528
ZINC ZINC000095594040
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