Details of the Drug

General Information of Drug (ID: DMWKS29)

Drug Name
ECOPLADIB
Synonyms
Ecopladib; UNII-48TI67E57Q; PLA-725; CHEMBL269787; 48TI67E57Q; 381683-92-7; Ecopladib [USAN:INN]; Ecopladib (USAN/INN); AC1L4BXD; SCHEMBL1500755; DTXSID70191555; BDBM50205515; HY-U00037; CS-6742; D03938; Benzoic acid, 4-(2-(5-chloro-2-(2-((((3,4-dichlorophenyl)methyl)sulfonyl)amino)ethyl)-1-(diphenylmethyl)-1H-indol-3-yl)ethoxy)-; 4-(2-(5-Chloro-2-(2-(((3,4-dichlorobenzyl)sulfonyl)amino)ethyl)-1-(diphenylmethyl)-1H-indol-3-yl)ethoxy)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) 748.1
Logarithm of the Partition Coefficient (xlogp) 9.5
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C39H33Cl3N2O5S
IUPAC Name
4-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)N3C4=C(C=C(C=C4)Cl)C(=C3CCNS(=O)(=O)CC5=CC(=C(C=C5)Cl)Cl)CCOC6=CC=C(C=C6)C(=O)O
InChI
InChI=1S/C39H33Cl3N2O5S/c40-30-14-18-36-33(24-30)32(20-22-49-31-15-12-29(13-16-31)39(45)46)37(19-21-43-50(47,48)25-26-11-17-34(41)35(42)23-26)44(36)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-18,23-24,38,43H,19-22,25H2,(H,45,46)
InChIKey
FMMCHWHNSUBYAV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
204106
CAS Number
381683-92-7
TTD ID
D0P5UW

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.