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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 5.59 4 65.96 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 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 0.51

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
Brenda 220070
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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