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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL422387
CHEMBL422387
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H25N5O2

Additional synonyms for CHEMBL422387 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=CN=C(NCCc2ccccc2)C(=O)N1CC(=O)NCc3ccc4[nH]ccc4c3
Standard InChI InChI=1S/C24H25N5O2/c1-17-14-28-23(26-11-9-18-5-3-2-4-6-18)2 ...
Download InChI
Standard InChI Key LJKDPVVOUWUHCQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL422387

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
415.5 415.2008 3 8 91.81 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.51 3.18 3.18 4 31 0.41

Structural Alerts

There are no structural alerts for CHEMBL422387

Compound Cross References

ChemSpider ChemSpider:LJKDPVVOUWUHCQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL422387



BindingDB 50124097
IBM Patent System 3F11B209CD12E8A8DA135A46EC56B466
Nikkaji J2.004.889A
PubChem 9801948
PubChem: Thomson Pharma 14757931
ZINC ZINC000013488041

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