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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL401644
CHEMBL401644
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H17N3O

Additional synonyms for CHEMBL401644 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2ncc(C#N)c(N[C@@H]3C[C@H]3c4ccccc4)c2c1
Standard InChI InChI=1S/C20H17N3O/c1-24-15-7-8-18-17(9-15)20(14(11-21)12-22 ...
Download InChI
Standard InChI Key DIVLZGMOXGKIOU-QFBILLFUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL401644

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
315.4 315.1372 4.08 4 57.94 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.8 4.17 4.16 3 24 0.79

Structural Alerts

There are no structural alerts for CHEMBL401644

Compound Cross References

ChemSpider ChemSpider:DIVLZGMOXGKIOU-QFBILLFUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL401644



BindingDB 50221526
PubChem 44442731
ZINC ZINC000028952905

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