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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL6597
CHEMBL6597
Compound Name Ro-154513
ChEMBL Synonyms Ro-154513
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

Structural Alerts

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

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

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
BindinDB 26267
eMolecules 594033
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 ZINC08022464

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