Ro15-4513   Click here for help

GtoPdb Ligand ID: 4296

Synonyms: Ro-154513
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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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
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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 Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 12-azido-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate
Synonyms Click here for help
Ro-154513
Database Links Click here for help
ChEMBL Ligand CHEMBL6597
GtoPdb PubChem SID 178101113
PubChem CID 5081
RCSB PDB Ligand EIE, EIE
Search Google for chemical match using the InChIKey CFSOJZTUTOQNIA-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey CFSOJZTUTOQNIA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CFSOJZTUTOQNIA-UHFFFAOYSA-N
Wikipedia Ro15-4513

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Ro 15-4513 (links to external site)
Cat. No. 1997