Details of the Drug

General Information of Drug (ID: DMVIGCJ)

Drug Name

N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane

Synonyms

N-butyl-S-methyl-isothiourea; NTU; 100319-25-3; AC1L9JBU; SCHEMBL11844558; methyl N'-butylcarbamimidothioate

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

374.7

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H38N4S2
IUPAC Name: methyl N'-[14-[[amino(methylsulfanyl)methylidene]amino]tetradecyl]carbamimidothioate
Canonical SMILES: CSC(=NCCCCCCCCCCCCCCN=C(N)SC)N
InChI: InChI=1S/C18H38N4S2/c1-23-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(20)24-2/h3-16H2,1-2H3,(H2,19,21)(H2,20,22)
InChIKey: IOKDMHHZKWLWKO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nitric-oxide synthase endothelial (NOS3)	TTCM4B3	NOS3_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Nitric-oxide synthase endothelial (NOS3)	DTT	NOS3	3.68E-01	-0.11	-0.85

Molecular Expression Atlas (MEA)

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References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.