[3H]Ro154513   

GtoPdb Ligand ID: 4365

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 76.27
Molecular weight 326.11
XLogP 2.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)N=[N+]=[N-]
Isomeric SMILES CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)N=[N+]=[N-]
InChI InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
InChI Key CFSOJZTUTOQNIA-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
ethyl 8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Database Links
ChEMBL Ligand CHEMBL6597
GtoPdb PubChem SID 178101180
PubChem CID 5081
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Tocris
Ro 15-4513
Cat. No. 1997