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]
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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
DrugBank ID: DB07106
TTD ID: D0F0ZX

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.