Details of the Drug

General Information of Drug (ID: DMBEIFL)

Drug Name

A-74273

Synonyms

A-74723

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): 3

Molecular Weight (mw)

787.1

Logarithm of the Partition Coefficient (xlogp)

6.7

Rotatable Bond Count (rotbonds)

24

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C44H74N4O8
IUPAC Name: 6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide
Canonical SMILES: CCCC[C@@H](C(=O)NC(CC1CCCCC1)C(CC(C(C)C)C(=O)NCCCN2CCOCC2)O)O[C@@H](CC3=CC=CC=C3)C(=O)N4CCC(CC4)OCOC
InChI: InChI=1S/C44H74N4O8/c1-5-6-18-40(56-41(30-35-16-11-8-12-17-35)44(52)48-23-19-36(20-24-48)55-32-53-4)43(51)46-38(29-34-14-9-7-10-15-34)39(49)31-37(33(2)3)42(50)45-21-13-22-47-25-27-54-28-26-47/h8,11-12,16-17,33-34,36-41,49H,5-7,9-10,13-15,18-32H2,1-4H3,(H,45,50)(H,46,51)/t37?,38?,39?,40-,41-/m0/s1
InChIKey: NVMVSIUABPBQIL-UOKFUGOKSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensinogenase renin (REN)	TTB2MXP	RENI_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

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 800001791)
2	The orally active renin inhibitor A-74273. In vivo and in vitro morpholine ring metabolism in rats, dogs, and humans. Drug Metab Dispos. 1994 Nov-Dec;22(6):880-8.