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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL47940
CHEMBL47940
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H22N4O

Additional synonyms for CHEMBL47940 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ncnc2c1c(cn2C3CCCC3)c4ccc(Oc5ccccc5)cc4
Standard InChI InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26 ...
Download InChI
Standard InChI Key FMETVQKSDIOGPX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL47940

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
370.5 370.1794 5.02 4 65.95 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.75 6.88 6.87 4 28 0.55

Structural Alerts

There are 1 structural alerts for CHEMBL47940. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FMETVQKSDIOGPX-UHFFFAOYSA-N
PubChem SID: 11111001 SID: 124879781 SID: 50106230 SID: 50106231 SID: 56463495 SID: 85230986 SID: 90341305

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL47940



BindingDB 50092228
eMolecules 536561
EPA CompTox Dashboard DTXSID90424958
Guide to Pharmacology 6003
IBM Patent System 941CB924ABE5899059884A46C62B2A50
MolPort MolPort-003-940-860
Nikkaji J1.383.912C
PDBe B43
PubChem 6603792
PubChem: Thomson Pharma 15326282
SureChEMBL SCHEMBL378454
ZINC ZINC000002541690

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