SSR125543A   

GtoPdb Ligand ID: 3533

Synonyms: SSR-125543A | SSR125543
Compound class: Synthetic organic
Comment: SSR125543A is a corticotropin releasing factor-1 (CRF-1) receptor antagonist.
2D Structure
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Physico-chemical Properties
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
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
Classification
Compound class Synthetic organic
IUPAC Name
4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine
Synonyms
SSR-125543A | SSR125543
Database Links
CAS Registry No. 752253-39-7 (source: Scifinder)
ChEMBL Ligand CHEMBL291657
GtoPdb PubChem SID 178100512
PubChem CID 5282340
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