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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL463986
CHEMBL463986
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H21N3

Additional synonyms for CHEMBL463986 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(C)c2CCCC(Nc3nc4ccccc4[nH]3)c2c1
Standard InChI InChI=1S/C19H21N3/c1-12-10-13(2)14-6-5-9-16(15(14)11-12)20-1 ...
Download InChI
Standard InChI Key HDRJYUOXDGFTLC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL463986

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
291.4 291.1735 5.27 2 40.71 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 1 3 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.39 6.48 5.2 5.11 3 22 0.68

Structural Alerts

There are no structural alerts for CHEMBL463986

Compound Cross References

ChemSpider ChemSpider:HDRJYUOXDGFTLC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL463986



BindingDB 50275088
IBM Patent System C43DB4FA532F21A85D11A6BD66CE3023
PubChem 11623447
PubChem: Thomson Pharma 16726429
SureChEMBL SCHEMBL3540581

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