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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1544822
CHEMBL1544822
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H19N3O

Additional synonyms for CHEMBL1544822 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(Nc1ccccc1)N2CCCCC2c3cccnc3
Standard InChI InChI=1S/C17H19N3O/c21-17(19-15-8-2-1-3-9-15)20-12-5-4-10-16 ...
Download InChI
Standard InChI Key VEOMAYPGEUGWOU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1544822

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
281.4 281.1528 3.84 2 45.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.49 2.77 2.77 2 21 0.91

Structural Alerts

There are no structural alerts for CHEMBL1544822

Compound Cross References

ChemSpider ChemSpider:VEOMAYPGEUGWOU-UHFFFAOYSA-N
PubChem SID: 4254956

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1544822



eMolecules 1992238
Mcule MCULE-2282121221
MolPort MolPort-002-086-441
PubChem 2893964

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