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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL159823
CHEMBL159823
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C32H25N3O2

Additional synonyms for CHEMBL159823 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(Nc1ccc(cc1)C(=O)N2Cc3cccn3Cc4ccccc24)c5ccccc5c6ccccc6
Standard InChI InChI=1S/C32H25N3O2/c36-31(29-14-6-5-13-28(29)23-9-2-1-3-10- ...
Download InChI
Standard InChI Key CEOHTHFVBVOUHF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL159823

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
483.6 483.1947 6.62 4 54.34 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.82 - 5.29 5.29 5 37 0.31

Structural Alerts

There are no structural alerts for CHEMBL159823

Compound Cross References

ChemSpider ChemSpider:CEOHTHFVBVOUHF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL159823



BindingDB 50087552
Nikkaji J1.291.608F
PubChem 9935001
PubChem: Thomson Pharma 14908091
SureChEMBL SCHEMBL5739086
ZINC ZINC000000838562

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