Details of the Drug

General Information of Drug (ID: DMYRBO0)

Drug Name

S-(4-Nitrobenzyl)isothiourea hydrochloride

Synonyms

USAF PD-23; NSC 3850; 4-nitrobenzyl imidothiocarbamate hydrochloride; 4-Nitrobenzyl thiopseudourea hydrochloride; NSC 114527; 4357-96-4; 2-(p-Nitrobenzyl)-2-thiopseudourea monohydrochloride; Pseudourea, 2-(p-nitrobenzyl)-2-thio-, hydrochloride; Pseudourea, 2-(p-nitrobenzyl)thio-, hydrochloride; EN300-31371; WLN: MUYZS1R DNW & {[(4-nitrophenyl)methyl]sulfanyl}methanimidamide hydrochloride; CHEMBL1224396; AC1L2UEL; AC1Q3CS0; 4-nitrobenzyl carbamimidothioate hydrochloride(1:1); SCHEMBL5220646; AC1Q38L0; CTK8F6192

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

247.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C8H10ClN3O2S
IUPAC Name: (4-nitrophenyl)methyl carbamimidothioate;hydrochloride
Canonical SMILES: C1=CC(=CC=C1CSC(=N)N)[N+](=O)[O-].Cl
InChI: InChI=1S/C8H9N3O2S.ClH/c9-8(10)14-5-6-1-3-7(4-2-6)11(12)13;/h1-4H,5H2,(H3,9,10);1H
InChIKey: XLXMUFLBCRDKMJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 78062
CAS Number: 4357-96-4
TTD ID: D0W3OY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Indoleamine 2,3-dioxygenase 1 (IDO1)	TTZJYKH	I23O1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	S-benzylisothiourea derivatives as small-molecule inhibitors of indoleamine-2,3-dioxygenase. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5126-9.