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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL460739
CHEMBL460739
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H18ClN3O2

Additional synonyms for CHEMBL460739 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)Oc2ccncc2[C@H]([C@@H]1O)n3ccnc3c4ccc(Cl)cc4
Standard InChI InChI=1S/C19H18ClN3O2/c1-19(2)17(24)16(14-11-21-8-7-15(14)25 ...
Download InChI
Standard InChI Key KEBNCYBRJLVJSM-SJORKVTESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL460739

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
355.8 355.1088 2.85 2 60.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.89 6.15 3.8 3.78 3 25 0.77

Structural Alerts

There are no structural alerts for CHEMBL460739

Compound Cross References

ChemSpider ChemSpider:KEBNCYBRJLVJSM-SJORKVTESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL460739



BindingDB 50247763
IBM Patent System E99F1B52F6A62943E61FE848824FB47E
PubChem 44564251
SureChEMBL SCHEMBL10265262
ZINC ZINC000040863489

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