antalarmin   

GtoPdb Ligand ID: 3489

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 33.43
Molecular weight 378.28
XLogP 6.81
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCN(c1nc(C)nc2c1c(C)c(n2c1c(C)cc(cc1C)C)C)CC
Isomeric SMILES CCCCN(c1nc(C)nc2c1c(C)c(n2c1c(C)cc(cc1C)C)C)CC
InChI InChI=1S/C24H34N4/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5/h13-14H,9-12H2,1-8H3
InChI Key IXPROWGEHNVJOY-UHFFFAOYSA-N
References
1. Webster EL, Lewis DB, Torpy DJ, Zachman EK, Rice KC, Chrousos GP. (1996)
In vivo and in vitro characterization of antalarmin, a nonpeptide corticotropin-releasing hormone (CRH) receptor antagonist: suppression of pituitary ACTH release and peripheral inflammation.
Endocrinology, 137 (12): 5747-50. [PMID:8940412]