Details of the Drug

General Information of Drug (ID: DM68S9F)

Drug Name
4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE
Synonyms
4-(Dimethylamino)butyl carbamimidothioate; F 91488; UNII-1I4LVX494H; SKF 91488; F-91488; SKF-91488; 1I4LVX494H; 68643-23-2; [4-(carbamimidoylsulfanyl)butyl]dimethylamine; Carbamimidothioic acid, 4-(dimethylamino)butyl ester; 4DI; Tocris-0512; Lopac-S-145; AC1L1JVO; AC1Q1UAN; Lopac0_001172; carbamimidothioic acid 4-(dimethylamino)butyl ester; CHEMBL1230270; SCHEMBL12648461; CTK5C8308; ZINC29747245; AKOS006328360; DB07106; CCG-205246; NCGC00024626-01; NCGC00015911-02
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) 175.3
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H17N3S
IUPAC Name
4-(dimethylamino)butyl carbamimidothioate
Canonical SMILES
CN(C)CCCCSC(=N)N
InChI
InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)
InChIKey
UFYJLJINUGVUHO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5227
CAS Number
68643-23-2
UNII
1I4LVX494H
DrugBank ID
DB07106
TTD ID
D0F0ZX
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine N-methyltransferase (HNMT) TT2B6EV HNMT_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.