Details of the Drug

General Information of Drug (ID: DM0A2MG)

Drug Name
L-761000
Synonyms
CHEMBL352174; L-761000; SCHEMBL7070915; AXFSURYONUFFTK-UHFFFAOYSA-N; BDBM50289087; 4-(1-(4-Bromobenzyl)-5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid; 4-[1-(4-Bromo-benzyl)-5-methoxy-2-methyl-1H-indol-3-yl]-3-methyl-butyric acid
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): 1 Molecular Weight (mw) 430.3
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H24BrNO3
IUPAC Name
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid
Canonical SMILES
CC1=C(C2=C(N1CC3=CC=C(C=C3)Br)C=CC(=C2)OC)CC(C)CC(=O)O
InChI
InChI=1S/C22H24BrNO3/c1-14(11-22(25)26)10-19-15(2)24(13-16-4-6-17(23)7-5-16)21-9-8-18(27-3)12-20(19)21/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,26)
InChIKey
AXFSURYONUFFTK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9867333
CAS Number
176045-83-3
TTD ID
D03KSL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 From indomethacin to a selective COX-2 inhibitor: Development of indolalkanoic acids as potent and selective cyclooxygenase-2 inhibitors, Bioorg. Med. Chem. Lett. 6(6):725-730 (1996).