CCT129957   Click here for help

GtoPdb Ligand ID: 8820

Compound class: Synthetic organic
Comment: CCT129957 is one of the hit PLCγ2 inhibitors verified experimentally, following a virtual HTS effort [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 88.03
Molecular weight 309.11
XLogP 4.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1cc2c([nH]1)c(ccc2)[N+](=O)[O-])NCCc1ccccc1
Isomeric SMILES O=C(c1cc2c([nH]1)c(ccc2)[N+](=O)[O-])NCCc1ccccc1
InChI InChI=1S/C17H15N3O3/c21-17(18-10-9-12-5-2-1-3-6-12)14-11-13-7-4-8-15(20(22)23)16(13)19-14/h1-8,11,19H,9-10H2,(H,18,21)
InChI Key VXDJRTJBOJFUOC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-nitro-N-(2-phenylethyl)-1H-indole-2-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL475789
GtoPdb PubChem SID 252827477
PubChem CID 2823659
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