Details of the Drug

General Information of Drug (ID: DMAE8BF)

Drug Name

1-(2-amino-benzothiazol-5-yl)-2-ethyl-isothiourea

Synonyms

CHEMBL397745; 1-(2-amino-benzothiazol-5-yl)-2-ethyl-isothiourea

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)

252.4

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C10H12N4S2
IUPAC Name: ethyl N'-(2-amino-1,3-benzothiazol-5-yl)carbamimidothioate
Canonical SMILES: CCSC(=NC1=CC2=C(C=C1)SC(=N2)N)N
InChI: InChI=1S/C10H12N4S2/c1-2-15-9(11)13-6-3-4-8-7(5-6)14-10(12)16-8/h3-5H,2H2,1H3,(H2,11,13)(H2,12,14)
InChIKey: NXVMLACGHCLFBM-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 brain (NOS1)	TTZUFI5	NOS1_HUMAN	Inhibitor	[1]
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 brain (NOS1)	DTT	NOS1	5.20E-01	0.02	0.07

Molecular Expression Atlas (MEA)

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References

1	Novel 2-aminobenzothiazoles as selective neuronal nitric oxide synthase inhibitors. Bioorg Med Chem Lett. 2007 May 1;17(9):2540-4.