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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL6597
CHEMBL6597
Compound Name Ro-154513
ChEMBL Synonyms Ro-15-4513
Max Phase 0
Trade Names
Molecular Formula C15H14N6O3

Additional synonyms for CHEMBL6597 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(ccc23)N=[N+]=[N-]
Standard InChI InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9( ...
Download InChI
Standard InChI Key CFSOJZTUTOQNIA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL6597

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
326.3 326.1127 2.07 4 114.18 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 9 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .81 2.59 2.59 2 24 0.37

Structural Alerts

There are 12 structural alerts for CHEMBL6597. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CFSOJZTUTOQNIA-UHFFFAOYSA-N
PubChem SID: 26753182
Wikipedia Ro15-4513

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL6597



ACToR 91917-65-6
BindingDB 26267
ChEBI 93452
eMolecules 594033
EPA CompTox Dashboard DTXSID80238763
FDA SRS S5XGL82O5Y
Guide to Pharmacology 4365 4296
LINCS LSM-3861
MolPort MolPort-003-959-438
Nikkaji J248.064F
PubChem 5081
PubChem: Drugs of the Future 12013972
PubChem: Thomson Pharma 14924107
SureChEMBL SCHEMBL2465107
ZINC ZINC000008022464

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/CFSOJZTUTOQNIA-UHFFFAOYSA-N spacer
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