Details of the Drug

General Information of Drug (ID: DMT0K4F)

Drug Name

MTR105

Synonyms

UNII-CTD25O6OBI; CTD25O6OBI; MTR 105; S-Ethylisothiuronium diethyl phosphate; 21704-46-1; Carbamimidothioic acid, ethyl ester, mono(diethyl phospate); Phosphoric acid, diethyl ester, compd. with 2-ethyl-2-thiopseudourea (1:1); Difetur; AC1Q6SNE; AC1L4PKY; CTK4E7529; nitric oxide synthase inhibi-tors; ethyl carbamimidothioate- diethyl hydrogen phosphate(1:1); MTR-105; DTXSID60176093; AKOS030611139; LS-107705; diethyl hydrogen phosphate; Carbamimidothioic acid, ethyl ester, diethyl phosphate (1

Indication

Disease Entry	ICD 11	Status	REF
Hypotension	BA20-BA21	Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

258.279

Topological Polar Surface Area

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C7H19N2O4PS
IUPAC Name: diethyl hydrogen phosphate;ethyl carbamimidothioate
Canonical SMILES: CCOP(=O)(O)OCC.CCSC(=N)N
InChI: InChI=1S/C4H11O4P.C3H8N2S/c1-3-7-9(5,6)8-4-2;1-2-6-3(4)5/h3-4H2,1-2H3,(H,5,6);2H2,1H3,(H3,4,5)
InChIKey: CSYSULGPHGCBQD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 210823
CAS Number: 21704-46-1
TTD ID: D0X1RQ

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Hypotension

ICD Disease Classification

BA20-BA21

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00482287) Pharmacokinetics and Pharmacodynamics of MTR105 in Hypotensive Cardiac Surgery Patients. U.S. National Institutes of Health.
2	Nitric oxide synthase inhibitor (MTR-105) during open-heart surgery. A pilot double-blind placebo-controlled study of hemodynamic effects and safety. Cardiology. 2008;111(3):181-7.
3	Effect of tilarginine acetate in patients with acute myocardial infarction and cardiogenic shock: the TRIUMPH randomized controlled trial. JAMA. 2007 Apr 18;297(15):1657-66.
4	Counter-regulation by atorvastatin of gene modulations induced by L-NAME hypertension is associated with vascular protection. Vascul Pharmacol. 2009 Oct;51(4):253-61.
5	CenterWatch. Drugs in Clinical Trials Database. CenterWatch. 2008.
6	Nitric oxide synthase inhibition with the antipterin VAS203 improves outcome in moderate and severe traumatic brain injury: a placebo-controlled randomized Phase IIa trial (NOSTRA). J Neurotrauma. 2014 Oct 1;31(19):1599-606.
7	Feasibility of using autologous transplantation to evaluate hematopoietic stem cell-based gene therapy strategies in transgenic mouse models of human disease. Mol Ther. 2002 Sep;6(3):422-8.
8	Discovery of a series of aminopiperidines as novel iNOS inhibitors. Bioorg Med Chem Lett. 2008 Jan 1;18(1):336-43.
9	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
10	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.