ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1491490
CHEMBL1491490
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H18N2O2

Additional synonyms for CHEMBL1491490 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1cc(ccc1N2CCCCCC2)C(=O)O
Standard InChI InChI=1S/C13H18N2O2/c14-11-9-10(13(16)17)5-6-12(11)15-7-3-1- ...
Download InChI
Standard InChI Key PNAOMCRVWSJFAJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1491490

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
234.3 234.1368 2.35 2 66.56 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.29 7.57 3.94 1.64 1 17 0.77

Structural Alerts

There are 3 structural alerts for CHEMBL1491490. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PNAOMCRVWSJFAJ-UHFFFAOYSA-N
PubChem SID: 4255034

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1491490



eMolecules 2260054
EPA CompTox Dashboard DTXSID00358412
Mcule MCULE-9390097638
MolPort MolPort-002-091-398
PubChem 893799
ZINC ZINC000004079154

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