SSR125543A   Click here for help

GtoPdb Ligand ID: 3533

Synonyms: SSR-125543A | SSR125543
Compound class: Synthetic organic
Comment: 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
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
SSR-125543A | SSR125543
Database Links Click here for help
Specialist databases
GPCRdb Ligand SSR125543A
Other databases
CAS Registry No. 752253-39-7 (source: Scifinder)
ChEMBL Ligand CHEMBL291657
GtoPdb PubChem SID 178100512
PubChem CID 5282340
Search Google for chemical match using the InChIKey IEAKXXNRGSLYTQ-DEOSSOPVSA-N
Search Google for chemicals with the same backbone IEAKXXNRGSLYTQ
UniChem Compound Search for chemical match using the InChIKey IEAKXXNRGSLYTQ-DEOSSOPVSA-N
UniChem Connectivity Search for chemical match using the InChIKey IEAKXXNRGSLYTQ-DEOSSOPVSA-N