NBI-34041   

GtoPdb Ligand ID: 10375

Synonyms: compound 16a [PMID: 16078829] | NBI34041 | SB-723620 | SB723620
Compound class: Synthetic organic
Comment: NBI-34041 is a corticotropin releasing factor-1 (CRF-1) receptor antagonist [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 33.95
Molecular weight 416.15
XLogP 7.52
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCC(N1CCn2c3c1cc(C)nc3c(n2)c1ccc(cc1Cl)Cl)CCC
Isomeric SMILES CCCC(N1CCn2c3c1cc(C)nc3c(n2)c1ccc(cc1Cl)Cl)CCC
InChI InChI=1S/C22H26Cl2N4/c1-4-6-16(7-5-2)27-10-11-28-22-19(27)12-14(3)25-21(22)20(26-28)17-9-8-15(23)13-18(17)24/h8-9,12-13,16H,4-7,10-11H2,1-3H3
InChI Key AKLMUGFDGONMAA-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Synonyms
compound 16a [PMID: 16078829] | NBI34041 | SB-723620 | SB723620
Database Links
BindingDB Ligand 50171325
CAS Registry No. 268545-87-5 (source: PubChem)
ChEMBL Ligand CHEMBL188907
GtoPdb PubChem SID 384403655
PubChem CID 9888194
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