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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1308572
CHEMBL1308572
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H13N5O3

Additional synonyms for CHEMBL1308572 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nn(CC(=O)Nc2ccc(cc2)C#N)c(C)c1[N+](=O)[O-]
Standard InChI InChI=1S/C14H13N5O3/c1-9-14(19(21)22)10(2)18(17-9)8-13(20)16 ...
Download InChI
Standard InChI Key BYSUQZMRHNYJHP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1308572

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
299.3 299.1018 1.92 4 113.85 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.28 - .76 .76 2 22 0.68

Structural Alerts

There are 4 structural alerts for CHEMBL1308572. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BYSUQZMRHNYJHP-UHFFFAOYSA-N
PubChem SID: 24794930

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1308572



eMolecules 2011214
Mcule MCULE-5889748553
MolPort MolPort-002-296-530
PubChem 2235753
ZINC ZINC000002883420

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