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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL516312
CHEMBL516312
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H13N5O

Additional synonyms for CHEMBL516312 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(Nc1c[nH]c2ncc(cc12)c3ccc(cc3)C#N)c4cccnc4
Standard InChI InChI=1S/C20H13N5O/c21-9-13-3-5-14(6-4-13)16-8-17-18(12-24-1 ...
Download InChI
Standard InChI Key JTSLALYXYSRPGW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL516312

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
339.4 339.112 3.75 3 94.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.62 4.21 1.88 1.88 4 26 0.59

Structural Alerts

There are no structural alerts for CHEMBL516312

Compound Cross References

ChemSpider ChemSpider:JTSLALYXYSRPGW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL516312



BindingDB 50273541
EPA CompTox Dashboard DTXSID50659587
MolPort MolPort-039-139-743
PDBe LKB
PubChem 44588117
SureChEMBL SCHEMBL19385563
ZINC ZINC000040847911

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