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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL331372
CHEMBL331372
Compound Name CGS-21680
ChEMBL Synonyms CGS-21680
Max Phase 0
Trade Names
Molecular Formula C23H29N7O6

Additional synonyms for CHEMBL331372 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(NCCc4ccc( ...
Download SMILES
Standard InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30 ...
Download InChI
Standard InChI Key PAOANWZGLPPROA-RQXXJAGISA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL331372

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
499.5 499.2179 0.53 10 197.74 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 6 2 13 7 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.68 4.54 -.03 -2.71 3 36 0.23

Structural Alerts

There are 1 structural alerts for CHEMBL331372. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PAOANWZGLPPROA-RQXXJAGISA-N
PubChem SID: 90341157
Wikipedia CGS-21680

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL331372



ACToR 120225-54-9
BindingDB 35804
ChEBI 73283
EPA CompTox Dashboard DTXSID6043882
FDA SRS T5HB1E831H
Guide to Pharmacology 375 424
IBM Patent System B653F07D8364A67DAF732460D254A208
Nikkaji J328.681I
PDBe NGI
PubChem 3086599
PubChem: Thomson Pharma 14859889
SureChEMBL SCHEMBL724684
ZINC ZINC000003918045

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