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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

554.7

Logarithm of the Partition Coefficient (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.