Details of the Drug

General Information of Drug (ID: DM90TSI)

Drug Name
2,4-bis-docosanoylamino-benzenesulfonate
Synonyms CHEMBL96329
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):
2		 Molecular Weight 855.3
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 43
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 5
Chemical Identifiers
Formula
C50H91N2NaO5S
IUPAC Name
sodium;2,4-bis(docosanoylamino)benzenesulfonate
Canonical SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=CC(=C(C=C1)S(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCCCCCCCC.[Na+]
InChI
InChI=1S/C50H92N2O5S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)51-46-43-44-48(58(55,56)57)47(45-46)52-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h43-45H,3-42H2,1-2H3,(H,51,53)(H,52,54)(H,55,56,57);/q;+1/p-1
InChIKey
IXCBRSKAYDVLLF-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
44327149
TTD ID
D0ML3S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Scavenger receptor A1 (MSR1) TT2TDH9 MSRE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 2,4-Bis(octadecanoylamino)benzenesulfonic acid sodium salt as a novel scavenger receptor inhibitor with low molecular weight. Bioorg Med Chem Lett. 2004 Jun 7;14(11):2791-5.