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]
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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

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]

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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.