ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2178804
CHEMBL2178804
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H13Cl2N7O

Additional synonyms for CHEMBL2178804 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(n1)c4cc(Cl)ccc4Cl
Standard InChI InChI=1S/C17H13Cl2N7O/c1-25-8-13(15(24-25)10-6-9(18)2-3-12(1 ...
Download InChI
Standard InChI Key NNGCTIVKZKXWGS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2178804

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
402.3 401.0559 3.27 3 103.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.43 1.01 3.62 3.59 4 27 0.55

Structural Alerts

There are 1 structural alerts for CHEMBL2178804. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NNGCTIVKZKXWGS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2178804



BindingDB 50399015
IBM Patent System 84E0F7C76D199D24798F6B1D2B464C35
PubChem 58063117
PubChem: Thomson Pharma 160640904
SureChEMBL SCHEMBL406553
ZINC ZINC000095573881

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