Nexinhib20   Click here for help

GtoPdb Ligand ID: 9419

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: 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.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 90.92
Molecular weight 300.12
XLogP 2.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C(C)(C)C)C(=Cc1cccc(c1)[N+](=O)[O-])n1cncn1
Isomeric SMILES O=C(C(C)(C)C)/C(=C/c1cccc(c1)[N+](=O)[O-])/n1cncn1
InChI InChI=1S/C15H16N4O3/c1-15(2,3)14(20)13(18-10-16-9-17-18)8-11-5-4-6-12(7-11)19(21)22/h4-10H,1-3H3/b13-8-
InChI Key VKSOIYNNOFGGES-JYRVWZFOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
Database Links Click here for help
ChEMBL Ligand CHEMBL1459140
GtoPdb PubChem SID 328083519
PubChem CID 5715188
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Search UniChem for chemical match using the InChIKey VKSOIYNNOFGGES-JYRVWZFOSA-N
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Tocris
Nexinhib20
Cat. No. 6089