pexacerfont   Click here for help

GtoPdb Ligand ID: 10379

Synonyms: BMS-562086 | BMS562086
Compound class: Synthetic organic
Comment: Pexacerfont (BMS-562086) is an orally active corticotropin releasing factor-1 (CRF-1) receptor antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 77.23
Molecular weight 340.2
XLogP 3.38
No. Lipinski's rules broken 0
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Canonical SMILES CCC(Nc1nc(C)nc2n1nc(c2c1ccc(nc1C)OC)C)C
Isomeric SMILES CC[C@H](Nc1nc(C)nc2n1nc(c2c1ccc(nc1C)OC)C)C
InChI InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CRF1 receptor Rn Antagonist Antagonist 6.9 pIC50 - 1
pIC50 6.9 (IC50 1.29x10-7 M) [1]
Description: Antagonism of CRF-mediated ACTH production in rat pituitary cells.
CRF1 receptor Hs Antagonist Antagonist 6.5 pIC50 - 1
pIC50 6.5 (IC50 3.4x10-7 M) [1]
Description: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes.