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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2178255
CHEMBL2178255
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H12ClN7O

Additional synonyms for CHEMBL2178255 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccn2ncc(C(=O)Nc3c[nH]nc3c4cccc(Cl)c4)c2n1
Standard InChI InChI=1S/C16H12ClN7O/c17-10-3-1-2-9(6-10)14-12(8-19-23-14)21 ...
Download InChI
Standard InChI Key HCHBQMYGEZFZQS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2178255

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
353.8 353.0792 2.61 3 113.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.54 1.03 3.19 3.16 4 25 0.52

Structural Alerts

There are 1 structural alerts for CHEMBL2178255. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HCHBQMYGEZFZQS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2178255



BindingDB 50399033
PubChem 58063067
PubChem: Thomson Pharma 163502837
SureChEMBL SCHEMBL407074
ZINC ZINC000095576465

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