Details of the Drug

General Information of Drug (ID: DMCSHRL)

Drug Name

1-(2-amino-benzothiazol-6-yl)-2-ethyl-isothiourea

Synonyms

CHEMBL233022; 1-(2-amino-benzothiazol-6-yl)-2-ethyl-isothiourea; SCHEMBL6067873

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)

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-6-yl)carbamimidothioate
Canonical SMILES: CCSC(=NC1=CC2=C(C=C1)N=C(S2)N)N
InChI: InChI=1S/C10H12N4S2/c1-2-15-9(11)13-6-3-4-7-8(5-6)16-10(12)14-7/h3-5H,2H2,1H3,(H2,11,13)(H2,12,14)
InChIKey: ROUITZBECQQTSH-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

References

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