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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1232461
CHEMBL1232461
Compound Name
ChEMBL Synonyms GSK-525762A
Max Phase 0
Trade Names
Molecular Formula C22H22ClN5O2

Additional synonyms for CHEMBL1232461 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
Standard InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(2 ...
Download InChI
Standard InChI Key AAAQFGUYHFJNHI-SFHVURJKSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1232461

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
423.9 423.1462 3.66 5 81.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.43 2.08 2.08 3 30 0.68

Structural Alerts

There are no structural alerts for CHEMBL1232461

Compound Cross References

ChemSpider ChemSpider:AAAQFGUYHFJNHI-SFHVURJKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1232461



BindingDB 50365463
ChEBI 95082
EPA CompTox Dashboard DTXSID60677590
FDA SRS 5QIO6SRZ2R
Guide to Pharmacology 7033
LINCS LSM-6334
MolPort MolPort-035-395-806
Nikkaji J2.983.787B
PDBe EAM
PubChem 46943432
PubChem: Thomson Pharma 123047633
SureChEMBL SCHEMBL1872390
ZINC ZINC000058655571

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