ONO-2333MS   Click here for help

GtoPdb Ligand ID: 10376

Synonyms: compound 7b [PMID: 21865047] | ONO-2333 | ONO2333 | ONO2333MS
Compound class: Synthetic organic
Comment: ONO-2333MS is an orally active corticotropin releasing factor-1 (CRF-1) receptor antagonist [1].
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 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 51.45
Molecular weight 398.19
XLogP 5.44
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCC(Nc1c2CCCc2nc2n1nc(c2c1ccc(cc1Cl)OC)C)CC
Isomeric SMILES CCC(Nc1c2CCCc2nc2n1nc(c2c1ccc(cc1Cl)OC)C)CC
InChI InChI=1S/C22H27ClN4O/c1-5-14(6-2)24-21-17-8-7-9-19(17)25-22-20(13(3)26-27(21)22)16-11-10-15(28-4)12-18(16)23/h10-12,14,24H,5-9H2,1-4H3
InChI Key LDIOUQIXNSSOGU-UHFFFAOYSA-N
References
1. Saito T, Obitsu T, Kondo T, Matsui T, Nagao Y, Kusumi K, Matsumura N, Ueno S, Kishi A, Katsumata S et al.. (2011)
6,7-Dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidines and their derivatives as novel corticotropin-releasing factor 1 receptor antagonists.
Bioorg. Med. Chem., 19 (18): 5432-45. [PMID:21865047]