Details of the Drug

General Information of Drug (ID: DMNH0CM)

Drug Name
WAY-196025
Synonyms
CHEMBL404529; SCHEMBL1501417; YOFBEFNLUYVWRR-UHFFFAOYSA-N; BDBM50226793; 4-(3-{1-Benzhydryl-5-chloro-2-[2-(2,6-dimethyl-phenylmethanesulfonylamino)-ethyl]-1H-indol-3 -yl}-propyl)-benzoic Acid; 4-{3-[5-Chloro-2-(2-{[(2,6-dimethylbenzyl)sulfonyl]amino}ethyl)-1-(diphenylmethyl)-1H-indol-3-yl]propyl}benzoic Acid; 4-(3-(1-benzhydryl-5-chloro-2-(2-((2,6-dimethylphenyl)methylsulfonamido)ethyl)indolin-3-yl)propyl)benzoic 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): 3 Molecular Weight (mw) 705.3
Logarithm of the Partition Coefficient (xlogp) 9.8
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C42H41ClN2O4S
IUPAC Name
4-[3-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
Canonical SMILES
CC1=C(C(=CC=C1)C)CS(=O)(=O)NCCC2=C(C3=C(N2C(C4=CC=CC=C4)C5=CC=CC=C5)C=CC(=C3)Cl)CCCC6=CC=C(C=C6)C(=O)O
InChI
InChI=1S/C42H41ClN2O4S/c1-29-11-9-12-30(2)38(29)28-50(48,49)44-26-25-40-36(18-10-13-31-19-21-34(22-20-31)42(46)47)37-27-35(43)23-24-39(37)45(40)41(32-14-5-3-6-15-32)33-16-7-4-8-17-33/h3-9,11-12,14-17,19-24,27,41,44H,10,13,18,25-26,28H2,1-2H3,(H,46,47)
InChIKey
YOFBEFNLUYVWRR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10290302
TTD ID
D0F9PM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cytosolic phospholipase A2 (GIVA cPLA2) TTT1JVS PA24A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Reactions of functionalized sulfonamides: application to lowering the lipophilicity of cytosolic phospholipase A2alpha inhibitors. J Med Chem. 2009 Feb 26;52(4):1156-71.