ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL16687
CHEMBL16687
Compound Name CGS-15943
ChEMBL Synonyms CGS-15943
Max Phase 0
Trade Names
Molecular Formula C13H8ClN5O

Additional synonyms for CHEMBL16687 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4
Standard InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-1 ...
Download InChI
Standard InChI Key MSJODEOZODDVGW-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • K4DD Project
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL16687

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
285.7 285.0417 2.77 1 82.24 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .93 3.85 3.85 4 20 0.58

Structural Alerts

There are 2 structural alerts for CHEMBL16687. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MSJODEOZODDVGW-UHFFFAOYSA-N
PubChem SID: 11110890 SID: 11114185 SID: 124879506 SID: 124879508 SID: 124879509 SID: 26719727 SID: 26752233 SID: 50104939 SID: 85230950 SID: 90341657
Wikipedia CGS-15943

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL16687



ACToR 104615-18-1
BindingDB 50004566
ChEBI 92849 131351
eMolecules 535843
EPA CompTox Dashboard DTXSID80146617
Guide to Pharmacology 384
IBM Patent System 3E332175407911E25A15CDB7370083F9
LINCS LSM-3076
MolPort MolPort-003-940-664
NIH Clinical Collection SAM001246973
Nikkaji J227.668B
PubChem 2690
PubChem: Thomson Pharma 14775512 15071946
SureChEMBL SCHEMBL1906971
ZINC ZINC000003872013

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