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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL319553
CHEMBL319553
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H19N3O2

Additional synonyms for CHEMBL319553 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)OC(=O)c1ccccc1NCC2=NCCN2
Standard InChI InChI=1S/C14H19N3O2/c1-10(2)19-14(18)11-5-3-4-6-12(11)17-9-1 ...
Download InChI
Standard InChI Key OZXBSTCCARQDBM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL319553

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
261.3 261.1477 1.67 5 62.72 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.28 3.08 1.12 1 19 0.79

Structural Alerts

There are 1 structural alerts for CHEMBL319553. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OZXBSTCCARQDBM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL319553



BindingDB 50421516
Nikkaji J1.634.103G
PubChem 44329797
ZINC ZINC000026735618

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