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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL274725
CHEMBL274725
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19N3O

Additional synonyms for CHEMBL274725 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(N)cc1N2CCN(C)CC2
Standard InChI InChI=1S/C12H19N3O/c1-14-5-7-15(8-6-14)11-9-10(13)3-4-12(11) ...
Download InChI
Standard InChI Key NGRRREPRVBZRID-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL274725

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
221.3 221.1528 1.03 2 41.73 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.8 .77 .31 1 16 0.76

Structural Alerts

There are 3 structural alerts for CHEMBL274725. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NGRRREPRVBZRID-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL274725



EPA CompTox Dashboard DTXSID80438226
IBM Patent System 48A7C9A161EE3DE925E18497C277AED3
MolPort MolPort-008-549-084
Nikkaji J1.088.955C
PubChem 10331101
PubChem: Thomson Pharma 15341290
SureChEMBL SCHEMBL1397389
ZINC ZINC000002576289

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