BMS-599626   Click here for help

GtoPdb Ligand ID: 7647

Synonyms: AC1480 (free base) | AC480 | BMS 599626 | BMS599626
Compound class: Synthetic organic
Comment: BMS-599626 is an orally bioavailable inhibitor of the HER1, HER2 and HER4 tyrosine kinases. Note that some biocativity data may be assiociated with the hydrochloride salt AC-480 (PubChem CID 46930994).
This compound is being investigated as an antineoplastic agent [1-2].<
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 119.63
Molecular weight 530.22
XLogP 3.98
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Nc1cn2c(c1C)c(ncn2)Nc1ccc2c(c1)cnn2Cc1cccc(c1)F)OCC1COCCN1
Isomeric SMILES O=C(Nc1cn2c(c1C)c(ncn2)Nc1ccc2c(c1)cnn2Cc1cccc(c1)F)OC[C@@H]1COCCN1
InChI InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
epidermal growth factor receptor Hs Inhibitor Inhibition 7.5 pIC50 - 1
pIC50 7.5 (IC50 3.2x10-8 M) [1]
erb-b2 receptor tyrosine kinase 2 Hs Inhibitor Inhibition 7.5 pIC50 - 1
pIC50 7.5 (IC50 2.2x10-8 M) [1]
erb-b2 receptor tyrosine kinase 4 Hs Inhibitor Inhibition 6.7 pIC50 - 1
pIC50 6.7 (IC50 1.9x10-7 M) [1]