Details of the Drug

General Information of Drug (ID: DMHSUQ1)

Drug Name
R-ketoprofen
Synonyms
(R)-Ketoprofen; 56105-81-8; (R)-Ketoprophen; UNII-S03709D0TH; (R)-(-)-Ketoprofen; (R)-2-(3-benzoylphenyl)propanoic acid; CHEMBL372052; S03709D0TH; (R)-2-(3-Benzoylphenyl)propionic acid; Benzeneacetic acid,3-benzoyl-a-methyl-, (aR)-; Ketoprofen, (R)-; NCGC00016757-01; CAS-22071-15-4; (2R)-2-(3-benzoylphenyl)propanoic acid; Lopac-K-1751; SCHEMBL195303; ZINC2272; AC1L47D6; CTK5A4646; DTXSID50204652; DKYWVDODHFEZIM-LLVKDONJSA-N; BDBM50169048; AKOS022182275
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 254.28
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H14O3
IUPAC Name
(2R)-2-(3-benzoylphenyl)propanoic acid
Canonical SMILES
C[C@H](C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m1/s1
InChIKey
DKYWVDODHFEZIM-LLVKDONJSA-N
Cross-matching ID
PubChem CID
180540
CAS Number
56105-81-8
TTD ID
D0ZL4F

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]
Interleukin-8 (IL8) TTCTE1G IL8_HUMAN Inhibitor [2]
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [1]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

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.
2 Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors. Bioorg Med Chem Lett. 2009 Aug 1;19(15):4026-30.