Details of the Drug

General Information of Drug (ID: DMDT9KG)

Drug Name
2-[3-(1-Hydroxy-propyl)-phenyl]-propionic acid
Synonyms SCHEMBL1345633; CHEMBL189037; Benzeneacetic acid, 3-(1-hydroxypropyl)-alpha-methyl-; AKOS023891992
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) 208.25
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H16O3
IUPAC Name
2-[3-(1-hydroxypropyl)phenyl]propanoic acid
Canonical SMILES
CCC(C1=CC=CC(=C1)C(C)C(=O)O)O
InChI
InChI=1S/C12H16O3/c1-3-11(13)10-6-4-5-9(7-10)8(2)12(14)15/h4-8,11,13H,3H2,1-2H3,(H,14,15)
InChIKey
HTWFANVWNDWYRH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9964424
TTD ID
D0F8YO

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.