Details of the Drug

General Information of Drug (ID: DM2RLXF)

• Drug Name: S-Benzyl-brassinin
• Synonyms: S-Benzyl-brassinin; 917986-01-7; CHEMBL203477; CTK3H8792; DTXSID10658773; AKOS030611376; 2-(S-benzyldithiocarbamoylaminomethyl)indole; Benzyl [(1H-indol-2-yl)methyl]carbamodithioate; Carbamodithioic acid, N-(1H-indol-2-ylmethyl)-, phenylmethyl ester

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 312.5
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C17H16N2S2
  IUPAC Name: benzyl N-(1H-indol-2-ylmethyl)carbamodithioate
  Canonical SMILES: C1=CC=C(C=C1)CSC(=S)NCC2=CC3=CC=CC=C3N2
  InChI: InChI=1S/C17H16N2S2/c20-17(21-12-13-6-2-1-3-7-13)18-11-15-10-14-8-4-5-9-16(14)19-15/h1-10,19H,11-12H2,(H,18,20)
  InChIKey: PHBHIYCWGKONRK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44406807
  CAS Number: 917986-01-7
  TTD ID: D03ETX

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]

References

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