verucerfont   Click here for help

GtoPdb Ligand ID: 10378

Synonyms: Compound (S)-8d [PMID: 21074436] | GSK-561679 | GSK561679 | NBI-77860 | NBI77860
Compound class: Synthetic organic
Comment: Verucerfont (NBI-77860 or GSK561679) is an orally available, brain penetrant and selective corticotropin releasing factor-1 (CRF-1) receptor antagonist [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 90.37
Molecular weight 406.21
XLogP 4.64
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc(c(c1)C)c1c(C)nn2c1nc(C)cc2NC(c1onc(n1)C)CC
Isomeric SMILES COc1ccc(c(c1)C)c1c(C)nn2c1nc(C)cc2N[C@H](c1onc(n1)C)CC
InChI InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CRF1 receptor Hs Antagonist Antagonist 8.2 pKi - 2
pKi 8.2 (Ki 6.31x10-9 M) [2]