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
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
RAB27A, member RAS oncogene family Primary target of this compound Hs Inhibitor Inhibition 5.6 pIC50 - 2
pIC50 5.6 (IC50 2.6x10-6 M) [2]