Details of the Drug

General Information of Drug (ID: DMJ8W6F)

Drug Name
N-[2-(Indol-3-yl)ethyl]-S-benzyl-dithiocarbamate
Synonyms CHEMBL202881
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): 0 Molecular Weight (mw) 326.5
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H18N2S2
IUPAC Name
benzyl N-[2-(1H-indol-2-yl)ethyl]carbamodithioate
Canonical SMILES
C1=CC=C(C=C1)CSC(=S)NCCC2=CC3=CC=CC=C3N2
InChI
InChI=1S/C18H18N2S2/c21-18(22-13-14-6-2-1-3-7-14)19-11-10-16-12-15-8-4-5-9-17(15)20-16/h1-9,12,20H,10-11,13H2,(H,19,21)
InChIKey
UDMBZULQHCKYPT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44406804
ChEBI ID
CHEMBL202881
TTD ID
D06MUL
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Indoleamine 2,3-dioxygenase 1 (IDO1) TTZJYKH I23O1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure-activity study of brassinin derivatives as indoleamine 2,3-dioxygenase inhibitors. J Med Chem. 2006 Jan 26;49(2):684-92.