CRA1000   Click here for help

GtoPdb Ligand ID: 3498

Synonyms: CRA-1000
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 57.56
Molecular weight 476.24
XLogP 8.45
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCN(c1ccc(cc1SC)C(C)C)c1nc(cc(n1)C)N1CCC(=CC1)c1cccc(c1)F
Isomeric SMILES CCN(c1ccc(cc1SC)C(C)C)c1nc(cc(n1)C)N1CCC(=CC1)c1cccc(c1)F
InChI InChI=1S/C28H33FN4S/c1-6-33(25-11-10-22(19(2)3)18-26(25)34-5)28-30-20(4)16-27(31-28)32-14-12-21(13-15-32)23-8-7-9-24(29)17-23/h7-12,16-19H,6,13-15H2,1-5H3
InChI Key DDSMCPASYQDKFS-UHFFFAOYSA-N
References
1. Chaki S, Okuyama S, Nakazato A, Kumagai T, Okubo T, Ikeda Y, Oshida Y, Hamajima Y, Tomisawa K. (1999)
In vitro pharmacological profile of nonpeptide CRF1 receptor antagonists, CRA1000 and CRA1001.
Eur. J. Pharmacol., 371 (2-3): 205-11. [PMID:10357258]