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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL312679
CHEMBL312679
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H21N3O4

Additional synonyms for CHEMBL312679 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc(cc2)N=Nc3ccccc3
Standard InChI InChI=1S/C24H21N3O4/c1-31-24(30)22(28)21(16-17-8-4-2-5-9-17) ...
Download InChI
Standard InChI Key TWWMJINRMNPUGZ-ZPKNHPDFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL312679

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
415.5 415.1532 4.19 8 97.19 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12 - 4.34 4.34 3 31 0.34

Structural Alerts

There are 15 structural alerts for CHEMBL312679. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TWWMJINRMNPUGZ-ZPKNHPDFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL312679



Nikkaji J1.444.249I J1.444.248K
ZINC ZINC000026485121

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