NBI27914   Click here for help

GtoPdb Ligand ID: 3512

Synonyms: NBI 27914 | NBI-27914
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 1
Rotatable bonds 7
Topological polar surface area 41.05
Molecular weight 432.04
XLogP 6.93
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCN(c1nc(C)nc(c1Cl)Nc1c(Cl)cc(cc1Cl)Cl)CC1CC1
Isomeric SMILES CCCN(c1nc(C)nc(c1Cl)Nc1c(Cl)cc(cc1Cl)Cl)CC1CC1
InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
InChI Key KNADXBVKFAUMCR-UHFFFAOYSA-N
References
1. Chen C, Dagnino R, De Souza EB, Grigoriadis DE, Huang CQ, Kim KI, Liu Z, Moran T, Webb TR, Whitten JP et al.. (1996)
Design and synthesis of a series of non-peptide high-affinity human corticotropin-releasing factor1 receptor antagonists.
J Med Chem, 39 (22): 4358-60. [PMID:8893829]