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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1971780
CHEMBL1971780
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19N3O

Additional synonyms for CHEMBL1971780 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1cccnc1NCC2(CO)CCCC2
Standard InChI InChI=1S/C12H19N3O/c13-10-4-3-7-14-11(10)15-8-12(9-16)5-1-2- ...
Download InChI
Standard InChI Key MOUQBANRVFBYEB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1971780

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 1.63 4 71.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.91 1.27 1.16 1 16 0.72

Structural Alerts

There are 1 structural alerts for CHEMBL1971780. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MOUQBANRVFBYEB-UHFFFAOYSA-N
PubChem SID: 516400

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1971780



PubChem 385300

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