Details of the Drug

General Information of Drug (ID: DMTX97J)

Drug Name
MILFASARTAN
Synonyms
Tienartan; Arwin (Knoll); LR-B/081; Milfasartan; 2-[4-Butyl-2-methyl-6-oxo-5-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-1,6-dihydropyrimidin-1-ylmethyl]thiophene-3-carboxylic acid methyl ester; 4-Butyl-1-[3-(methoxycarbonyl)thien-2-ylmethyl]-2-methyl-5-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl-1,6-dihydropyrimidin-6-one
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 554.7
Topological Polar Surface Area (xlogp) 5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C30H30N6O3S
IUPAC Name
methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate
Canonical SMILES
CCCCC1=C(C(=O)N(C(=N1)C)CC2=C(C=CS2)C(=O)OC)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
InChI
InChI=1S/C30H30N6O3S/c1-4-5-10-26-25(29(37)36(19(2)31-26)18-27-24(15-16-40-27)30(38)39-3)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,32,33,34,35)
InChIKey
QVFVAKQHELFATN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3047757
CAS Number
148564-47-0
TTD ID
D0DL2S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiotensin II receptor type-1 (AGTR1) TT8DBY3 AGTR1_HUMAN Antagonist [2], [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hypertension
ICD Disease Classification BA00-BA04
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Angiotensin II receptor type-1 (AGTR1) DTT AGTR1 8.95E-01 1.34E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002993)
2 Dual action molecules: bioassays of combined novel antioxidants and angiotensin II receptor antagonists. Eur J Pharmacol. 2012 Nov 15;695(1-3):96-103.
3 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
4 Radioligand binding assays: application of [(125)I]angiotensin II receptor binding. Methods Mol Biol. 2009;552:131-41.
5 Mechanism of diastolic stiffening of the failing myocardium and its prevention by angiotensin receptor and calcium channel blockers. J Cardiovasc Pharmacol. 2009 Jul;54(1):47-56.
6 Candesartan: widening indications for this angiotensin II receptor blocker Expert Opin Pharmacother. 2009 Aug;10(12):1995-2007.
7 Deletion of angiotensin II type I receptor reduces hepatic steatosis. J Hepatol. 2009 Jun;50(6):1226-35.
8 The amino-terminus of angiotensin II contacts several ectodomains of the angiotensin II receptor AT1. J Med Chem. 2010 Mar 11;53(5):2063-75.
9 Identification of a potent, selective, and orally active leukotriene a4 hydrolase inhibitor with anti-inflammatory activity. J Med Chem. 2008 Jul 24;51(14):4150-69.
10 Tasosartan, enoltasosartan, and angiotensin II receptor blockade: the confounding role of protein binding. J Pharmacol Exp Ther. 2000 Nov;295(2):649-54.
11 Clinical profile of eprosartan: a different angiotensin II receptor blocker. Cardiovasc Hematol Agents Med Chem. 2008 Oct;6(4):253-7.