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
ChEBI ID
CHEMBL372052
CAS Number
56105-81-8
TTD ID
D0ZL4F
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.