BEMCENTINIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 0ICW2LX8AS
EPA CompTox DTXSID70673109

Structure

InChI Key KXMZDGSRSGHMMK-VWLOTQADSA-N
Smiles Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChI
InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H34N8
Molecular Weight 506.66
AlogP 4.88
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 97.78
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 38.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase receptor UFO inhibitor INHIBITOR PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 26-100 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- 0.7-17 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- 20 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 0.9-20 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 3 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 37 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 8 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 530 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.7-530 - - -
Mus musculus
- 117.2 - - -

Target Conservation

Protein: Tyrosine-protein kinase receptor UFO
Description: Tyrosine-protein kinase receptor UFO
Organism : Homo sapiens
P30530 ENSG00000167601

Cross References

Resources Reference
ChEMBL CHEMBL3809489
DrugBank DB12411
FDA SRS 0ICW2LX8AS
Guide to Pharmacology 10478
PubChem 46215462
SureChEMBL SCHEMBL1639904
ZINC ZINC000051951669
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