compound 1 [PMID: 25719566]   Click here for help

GtoPdb Ligand ID: 8302

PDB Ligand
Compound class: Synthetic organic
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 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 72.32
Molecular weight 354.16
XLogP 4.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N#Cc1ccc(cc1)c1n(cnc1c1ccccc1)CCn1nnc(c1)C
Isomeric SMILES N#Cc1ccc(cc1)c1n(cnc1c1ccccc1)CCn1nnc(c1)C
InChI InChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3
InChI Key OAPIWVHFYSEARE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile
Database Links Click here for help
GtoPdb PubChem SID 252166514
PubChem CID 50967109
RCSB PDB Ligand 43C
Search Google for chemical match using the InChIKey OAPIWVHFYSEARE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OAPIWVHFYSEARE
Search UniChem for chemical match using the InChIKey OAPIWVHFYSEARE-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OAPIWVHFYSEARE
SynPHARM 81939 (in complex with bromodomain adjacent to zinc finger domain 2B)