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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL428495
CHEMBL428495
Compound Name
ChEMBL Synonyms Naphthalen-1-ylacetic acid
Max Phase 0
Trade Names
Molecular Formula C12H10O2

Additional synonyms for CHEMBL428495 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)Cc1cccc2ccccc12
Standard InChI InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1- ...
Download InChI
Standard InChI Key PRPINYUDVPFIRX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL428495

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
186.2 186.0681 2.4 2 37.29 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.3 - 2.53 -.49 2 14 0.78

Structural Alerts

There are no structural alerts for CHEMBL428495

Compound Cross References

ChemSpider ChemSpider:PRPINYUDVPFIRX-UHFFFAOYSA-N
PubChem SID: 144204602 SID: 144213968 SID: 170466030 SID: 17389810 SID: 26752862 SID: 49825821
Wikipedia 1-Naphthaleneacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL428495



ACToR 61913-11-9 86-87-3 26445-01-2
Atlas naphthalene-1-acetic naphthalene-1-acetic acid
BindingDB 50022186
Brenda 123046 94471 104252 16590 147626 12284 38549
ChEBI 32918
DrugBank DB01750
eMolecules 497102
EPA CompTox Dashboard DTXSID8020915
FDA SRS 33T7G7757C
Human Metabolome Database HMDB0032708
IBM Patent System DB103BD63EB5A091021E3CB782371F8A
KEGG Ligand C13014
Mcule MCULE-1244884723
MolPort MolPort-000-927-953
Nikkaji J4.267F
PDBe NLA
PubChem 6862
PubChem: Thomson Pharma 14843290
SureChEMBL SCHEMBL35925
ZINC ZINC000000391809

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