Details of the Drug

General Information of Drug (ID: DMGX3MK)

Drug Name
L-655240
Synonyms
L-655,240; 103253-15-2; L-655240; L 655240; CHEMBL362223; 3-[1-(4-Chlorobenzyl)-5-fluoro-3-methyl-indol-2-yl]-2,2-dimethyl propanoic acid; 1-((4-chlorophenyl)methyl)-5-fluoro-a,a-3-trimethyl-(1h)-indole-2-propanoic acid; SR-01000075967; JLPYLHLUHJOPNL-UHFFFAOYSA-N; Tocris-1698; Lopac-L-9539; AC1L3TX4; Lopac0_000670; SCHEMBL3252820; CHEBI:93563; CTK8E8278; MolPort-003-958-591; HMS3268O17; ZINC2526554; BDBM50168772; AKOS024456751; CCG-204756; 3-(1-(4-Chlorobenzyl)-5-fluoro-3-methylindol-2-yl)-2,2-dimethylpropanoic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 373.8
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H21ClFNO2
IUPAC Name
3-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,2-dimethylpropanoic acid
Canonical SMILES
CC1=C(N(C2=C1C=C(C=C2)F)CC3=CC=C(C=C3)Cl)CC(C)(C)C(=O)O
InChI
InChI=1S/C21H21ClFNO2/c1-13-17-10-16(23)8-9-18(17)24(12-14-4-6-15(22)7-5-14)19(13)11-21(2,3)20(25)26/h4-10H,11-12H2,1-3H3,(H,25,26)
InChIKey
JLPYLHLUHJOPNL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122070
ChEBI ID
CHEMBL362223
CAS Number
103253-15-2
TTD ID
D0I9JH
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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
Prostaglandin E synthase (PTGES) TTYLQ8V PTGES_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
Prostaglandin E synthase (PTGES) DTT PTGES 7.92E-02 -0.05 -0.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibitors of the inducible microsomal prostaglandin E2 synthase (mPGES-1) derived from MK-886. Bioorg Med Chem Lett. 2005 Jul 15;15(14):3352-5.