BMS-754807   Click here for help

GtoPdb Ligand ID: 7952

Synonyms: BMS 754807 | BMS754807
PDB Ligand
Compound class: Synthetic organic
Comment: BMS-754807 is an orally bioavailable antagonist of human insulin-like growth factor type I receptor (IGF-1R) with potential antineoplastic activity. Its discovery is described in Wittman et al. (2009) [1], where it is compound 9d.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 116.13
Molecular weight 461.21
XLogP 4.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cn1)NC(=O)C1(C)CCCN1c1nc(Nc2n[nH]c(c2)C2CC2)c2n(n1)ccc2
Isomeric SMILES Fc1ccc(cn1)NC(=O)[C@]1(C)CCCN1c1nc(Nc2n[nH]c(c2)C2CC2)c2n(n1)ccc2
InChI InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
InChI Key LQVXSNNAFNGRAH-QHCPKHFHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide
Synonyms Click here for help
BMS 754807 | BMS754807
Database Links Click here for help
CAS Registry No. 1001350-96-4
ChEMBL Ligand CHEMBL575448
GtoPdb PubChem SID 249565635
PubChem CID 24785538
RCSB PDB Ligand EBI
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SynPHARM 80880 (in complex with Insulin-like growth factor I receptor)