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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL245996
CHEMBL245996
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H23N3O3

Additional synonyms for CHEMBL245996 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c4ccc(Oc5ccccc5)cc4)c2cc1OC
Standard InChI InChI=1S/C27H23N3O3/c1-31-25-13-22-23(14-26(25)32-2)29-16-18 ...
Download InChI
Standard InChI Key YXQAXOHICPANEH-XUZZJYLKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL245996

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
437.5 437.1739 5.88 7 76.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 6 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.17 6.04 6.04 4 33 0.39

Structural Alerts

There are no structural alerts for CHEMBL245996

Compound Cross References

ChemSpider ChemSpider:YXQAXOHICPANEH-XUZZJYLKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL245996



BindingDB 50221532
PubChem 44442752
ZINC ZINC000028952958

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