compound 1 [PMID: 25408830]   

GtoPdb Ligand ID: 7809

Synonyms: BAS 08314227
Compound class: Synthetic organic
Comment: The discovery of this compound is described in Demont et al (2014) [1] DOI: 10.1021/ml5002932.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 70.02
Molecular weight 205.09
XLogP -0.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(=O)c1ccc2c(c1)n(C)c(=O)n2C
Isomeric SMILES NC(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChI InChI=1S/C10H11N3O2/c1-12-7-4-3-6(9(11)14)5-8(7)13(2)10(12)15/h3-5H,1-2H3,(H2,11,14)
InChI Key BRBLVCVSNVSPMT-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1,3-dimethyl-2-oxobenzimidazole-5-carboxamide
Synonyms
BAS 08314227
Database Links
ChEMBL Ligand CHEMBL1487662
GtoPdb PubChem SID 223366140
PubChem CID 1091852
RCSB PDB Ligand V1T
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SynPHARM 80625 (in complex with bromodomain containing 4)