crinecerfont   Click here for help

GtoPdb Ligand ID: 3533

Synonyms: SSR-125543A | SSR125543
Compound class: Synthetic organic
Comment: Crinecerfont (SSR125543A) is a corticotropin releasing factor-1 (CRF-1) receptor antagonist.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 53.6
Molecular weight 482.16
XLogP 7.67
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C#CCN(C(c1ccc(c(c1)F)C)CC1CC1)c1sc(c(n1)c1cc(C)c(cc1Cl)OC)C
Isomeric SMILES C#CCN([C@H](c1ccc(c(c1)F)C)CC1CC1)c1sc(c(n1)c1cc(C)c(cc1Cl)OC)C
InChI InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1
InChI Key IEAKXXNRGSLYTQ-DEOSSOPVSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
CRF1 receptor Hs Antagonist Antagonist 8.7 pKi - 3
pKi 8.7 [3]