Details of the Drug

General Information of Drug (ID: DM59VBG)

Drug Name
2-(3-Isobutyl-phenyl)-propionic acid
Synonyms
66622-47-7; 2-(3-isobutylphenyl)propanoic acid; m-Isobutyl Ibuprofen; 2-[3-(2-methylpropyl)phenyl]propanoic Acid; 2-(3-Isobutylphenyl)propionic Acid; (2RS)-2-(3-(2-Methylpropyl)phenyl)propanoic acid; (2RS)-2-[3-(2-Methylpropyl)phenyl]propanoic Acid; Ibuprofen specified impurity A [EP]; Ibuprofen Impurity A; alpha-(3-Isobutylphenyl)propionic acid; SCHEMBL66534; alpha-Methyl-3-(2-methylpropyl)phenylacetic acid; CHEMBL187556; Benzeneacetic acid, alpha-methyl-3-(2-methylpropyl)-; CTK5C4963; MolPort-029-294-062; AKOS023890981
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 206.28
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C13H18O2
IUPAC Name
2-[3-(2-methylpropyl)phenyl]propanoic acid
Canonical SMILES
CC(C)CC1=CC(=CC=C1)C(C)C(=O)O
InChI
InChI=1S/C13H18O2/c1-9(2)7-11-5-4-6-12(8-11)10(3)13(14)15/h4-6,8-10H,7H2,1-3H3,(H,14,15)
InChIKey
SFVKLYXPBKITCE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11424295
CAS Number
66622-47-7
TTD ID
D0O5YE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-X-C chemokine receptor type 1 (CXCR1) TTMWT8Z CXCR1_HUMAN Inhibitor [1]
C-X-C chemokine receptor type 2 (CXCR2) TT30C9G CXCR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
C-X-C chemokine receptor type 1 (CXCR1) DTT CXCR1 1.29E-01 0.12 0.32
C-X-C chemokine receptor type 1 (CXCR1) DTT CXCR1 1.66E-01 0.07 0.2
C-X-C chemokine receptor type 2 (CXCR2) DTT CXCR2 8.82E-01 -0.23 -0.21
C-X-C chemokine receptor type 2 (CXCR2) DTT CXCR2 1.34E-01 0.21 0.19
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 2-Arylpropionic CXC chemokine receptor 1 (CXCR1) ligands as novel noncompetitive CXCL8 inhibitors. J Med Chem. 2005 Jun 30;48(13):4312-31.