Details of the Drug

General Information of Drug (ID: DMEO7YD)

Drug Name

RWJ-46458

Synonyms

RWJ-46458; CHEMBL48602; BDBM50049205; L008047; [4-Ethyl-4-methyl-6-oxo-1-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-piperidin-(2E)-ylidene]-acetic acid ethyl ester

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

459.5

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C26H29N5O3
IUPAC Name: ethyl (2E)-2-[4-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-2-ylidene]acetate
Canonical SMILES: CCC1(C/C(=C\\C(=O)OCC)/N(C(=O)C1)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C
InChI: InChI=1S/C26H29N5O3/c1-4-26(3)15-20(14-24(33)34-5-2)31(23(32)16-26)17-18-10-12-19(13-11-18)21-8-6-7-9-22(21)25-27-29-30-28-25/h6-14H,4-5,15-17H2,1-3H3,(H,27,28,29,30)/b20-14+
InChIKey: JBEUFWOCGLXNCS-XSFVSMFZSA-N

Cross-matching ID

PubChem CID: 9912059
TTD ID: D0XI9O

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin II receptor (AGTR)	TTGN1ZA	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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 800002575)
2	WO patent application no. 1996,0402,58, Spironolactone and angiotensin ii antagonist combination therapy for treatment of congestive heart failure.