DICL_CP_0312265 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0312265

PubChem CID

39912

Molecular Formula

C₁₃H₁₈O₂

Molecular Weight

206.285 g/mol

Synonyms/Alias

[(S)-(+)-Ibuprofen; DEXIBUPROFEN; 51146-56-6; (S)-Ibuprofen; (S)-2-(4-Isobutylphenyl)propanoic acid; S(+)-Ibuprofen; (S)-(+)-2-(4-Isobutylphenyl)propionic acid; Seractil; s-ibuprofen; d-Ibuproten; (+)...[(S)-(+)-Ibuprofen; DEXIBUPROFEN; 51146-56-6; (S)-Ibuprofen; (S)-2-(4-Isobutylphenyl)propanoic acid; S(+)-Ibuprofen; (S)-(+)-2-(4-Isobutylphenyl)propionic acid; Seractil; s-ibuprofen; d-Ibuproten; (+)-(S)-p-Isobutylhydratropic acid; (S)-(+)-4-Isobutyl-alpha-methylphenylacetic acid; Dexibuprofen (free acid); S-(+)-ibuprofen; (2S)-2-(4-isobutylphenyl)propanoic acid; MFCD00069289; CHEMBL175; NSC-759814; 671DKG7P5S; DTXSID9048724; CHEBI:43415; 51146-56-6 (free acid); (S)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid; NCGC00016861-05; (S)-2-(4-Isobutylphenyl)propionic acid; (S)-2-(4-isobutyl-phenyl)-propionic acid; CAS-51146-56-6; S-(+)-2-(4-Isobutylphenyl)propionic acid; (+)-Ibuprofen; Dexibuprofene; Dexibuprofeno; Dexibuprofenum; Benzeneacetic acid; alpha-methyl-4-(2-methylpropyl)-; (S)-; SMR000326688; Dexibuprofene [INN-French]; Dexibuprofenum [INN-Latin]; UNII-671DKG7P5S; Dexibuprofeno [INN-Spanish]; Atriscal; Dolomin; DexOptifen; d-Ibuprofen; Maxibufen Syr; Dexibuprofen [USAN:INN:BAN]; Maxibufen ER; ibuprofen-(S); (+)-Ibuprophen; (2S)-2-[4-(2-Methylpropyl)phenyl]propionic acid; (S)-(+)-4-Isobutyl-alpha-methylphenylacetic acid; (S)-(+)-2-(4-Isobutylphenyl)propionic acid; (s)(+)ibuprofen; S (+) Ibuprofen; (s)(+) ibuprofen; (+)-(S)-Ibuprofen; (S)-(-)-Ibuprofen; Lopac-I-106; Prestwick0_000907; Prestwick1_000907; Prestwick2_000907; Prestwick3_000907; Lopac-I-4883; Dexibuprofen (USAN/INN); DEXIBUPROFEN [INN]; DEXIBUPROFEN [USAN]; Lopac0_000654; SCHEMBL43531; BSPBio_000754; DEXIBUPROFEN [MART.]; MLS001066327; MLS001335879; MLS001335880; DEXIBUPROFEN [WHO-DD]; SPBio_002953; BPBio1_000830; DTXCID6028650; HMS1570F16; HMS2097F16; HMS2231C07; HMS3262C09; HMS3714F16; Pharmakon1600-01502363; Tox21_113141; Tox21_500654; BDBM50169047; HY-78131A; NSC759814; AKOS015890528; AKOS015994628; CCG-204740; CS-1393; DB09213; HS-0088; LP00654; NSC 759814; SDCCGSBI-0050633.P002; (S)-2-(p-Isobutylphenyl)propionic acid; NCGC00015529-01; NCGC00015529-02; NCGC00015529-03; NCGC00015529-11; NCGC00016861-01; NCGC00016861-02; NCGC00016861-03; NCGC00016861-06; NCGC00016861-13; NCGC00094017-01; NCGC00094017-02; NCGC00094017-04; NCGC00261339-01; UNM-0000306099; AB00513957; AM20060649; EU-0100654; I-106; I0549; NS00098758; (S)-(+)-Ibuprofen; ReagentPlus(R); 99%; (s)-(+)-2-(4-isobutylphenyl) propionic acid; (s)-(+)-4-isobutyl-a-methylphenylacetic acid; D03715; EN300-180104; O10202; AB00513957_07; A849905; Q420051; SR-01000075945; SR-01000761395; Q-200941; Q-200942; SR-01000075945-1; SR-01000761395-2; BRD-K14965640-001-03-3; (+)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid; Z1508914616; (alphaS)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid; benzeneacetic acid; alpha-methyl-4-(2-methylpropyl)-; (alphaS)-; BENZENEACETIC ACID; .ALPHA.-METHYL-4-(2-METHYLPROPYL)-; (S)-; Benzeneacetic acid; alpha-methyl-4-(2-methylpropyl)-; (alphaS)- (9CI)]

InChI Key

HEFNNWSXXWATRW-JTQLQIEISA-N

InChI

InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1

IUPAC Name

(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid

CAS Number

15687-27-1

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

15 15 0 0 0 0 0 0 0 0999 V2000
-3.6102 1.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7820 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2848 0...

Download SDF File (1358 bytes)

Experimental Data

Activity Data

Target Ion Channel

Acid-sensing ion channel 1a

Uniprot Accession Number

P55926

Function

Negative Allosteric Modulator

Species

Rattus norvegicus (Rat)

IC₅₀

IC₅₀: 346737 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

−40 mV mV

Temperature

Room Temperature

Test Method

Patch-clamping

Test Species

Xenopus laevis oocyte

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1021/acs.jmedchem.7b01072

URL

N/A (Not available)

PMID

28949138

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

3.0732

Complexity

61.0348

TPSA (Å²)

37.3

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties