OLVEREMBATINIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: KV1M7Q3CBP

Structure
InChI Key TZKBVRDEOITLRB-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Bcr/Abl fusion protein inhibitor
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 TKL protein kinase group TKL protein kinase LRRK family
- 17-80 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 0.15-0.71 0.18-3.2 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- 4.14 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 1.33 - - -
Enzyme Transferase
- - - - 7.83
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 2078 - - 4.51-69.05

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myelogenous, Chronic, BCR-ABL Positive 3 D015464 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 3 D054198 ClinicalTrials
Leukemia, Myeloid, Acute 1 D015470 ClinicalTrials
Leukemia 1 D007938 ClinicalTrials
Leukemia, Myeloid 1 D007951 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2316582
DrugBank DB16185
FDA SRS KV1M7Q3CBP
Guide to Pharmacology 10630
PDB T3X
SureChEMBL SCHEMBL3424528
ZINC ZINC000095594040
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