DrugBank: Naphthalen-1-Yl-Acetic Acid (DB01750)

targets (1)

Identification

Name

Naphthalen-1-Yl-Acetic Acid

Accession Number

DB01750 (EXPT02353)

Type

small molecule

Groups

experimental

Description

Not Available

Structure

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

Not Available

Salts

Not Available

Brand names

Not Available

Brand mixtures

Not Available

Categories

Not Available

CAS number

86-87-3

Weight

Average: 186.2066
Monoisotopic: 186.068079564

Chemical Formula

C₁₂H₁₀O₂

InChI Key

InChIKey=PRPINYUDVPFIRX-UHFFFAOYSA-N

InChI

InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)

Plain Text

IUPAC Name

2-(naphthalen-1-yl)acetic acid

SMILES

OC(=O)CC1=C2C=CC=CC2=CC=C1

Plain Text

Mass Spec

Not Available

Taxonomy

Kingdom

Not Available

Classes

Not Available

Substructures

Not Available

Pharmacology

Indication

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half life

Not Available

Clearance

Not Available

Toxicity

Not Available

Affected organisms

Not Available

Pathways

Not Available

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

solid

Experimental Properties

Property	Value	Source
melting point	135 °C	PhysProp
water solubility	420 mg/L (at 20 °C)	YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP	2.24	SANGSTER (1993)
pKa	4.23 (at 25 °C)	KORTUM,G ET AL (1961)

Predicted Properties

Property	Value	Source
water solubility	1.10e-01 g/l	ALOGPS
logP	2.97	ALOGPS
logP	2.6	ChemAxon
logS	-3.2	ALOGPS
pKa (strongest acidic)	4.75	ChemAxon
physiological charge	-1	ChemAxon
hydrogen acceptor count	2	ChemAxon
hydrogen donor count	1	ChemAxon
polar surface area	37.3	ChemAxon
rotatable bond count	2	ChemAxon
refractivity	53.82	ChemAxon
polarizability	19.42	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
KEGG Drug	D01558
KEGG Compound	C13014
PubChem Compound	6862
PubChem Substance	46508218
ChemSpider	6601
ChEBI	32918
ChEMBL	32918
HET	NLA

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1LRH

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. S-phase kinase-associated protein 1 Pharmacological action: unknown Essential component of the SCF (SKP1-CUL1-F-box protein) ubiquitin ligase complex, which mediates the ubiquitination of proteins involved in cell cycle progression, signal transduction and transcription. In the SCF complex, serves as an adapter that links the F-box protein to CUL1 Organism class: human UniProt ID: P63208 Gene: SKP1 Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Targets

1. S-phase kinase-associated protein 1

Pharmacological action: unknown

Essential component of the SCF (SKP1-CUL1-F-box protein) ubiquitin ligase complex, which mediates the ubiquitination of proteins involved in cell cycle progression, signal transduction and transcription. In the SCF complex, serves as an adapter that links the F-box protein to CUL1

Organism class: human
UniProt ID: P63208 Link_out

Gene: SKP1 Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments

Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:20