Nexinhib20

Ligand id: 9419

Name: Nexinhib20

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 90.92
Molecular weight 300.12
XLogP 3.57
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(Z)-4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
Database Links
ChEMBL Ligand CHEMBL1459140
PubChem CID 5715188
Search Google for chemical match using the InChIKey VKSOIYNNOFGGES-JYRVWZFOSA-N
Search Google for chemicals with the same backbone VKSOIYNNOFGGES
Search UniChem for chemical match using the InChIKey VKSOIYNNOFGGES-JYRVWZFOSA-N
Search UniChem for chemicals with the same backbone VKSOIYNNOFGGES
Comments
We have interpreted the image from [2] as the Z form. Note there is also the E form as PubChem CID: 5759185 and a unresolved entry as PubChem CID: 2817394. Note this is an old compound (2005) from the Molecular Libraries screening collection and has many bioassay results (see ChEMBL entries) that were not assessed by the authors, so circumspection concerning pharmacological specificity is warranted.