Details of the Drug

General Information of Drug (ID: DMOZ3AT)

Drug Name

ACT-178882

Synonyms

MK-1597

Indication

Disease Entry	ICD 11	Status	REF
Cardiovascular disease	BA00-BE2Z	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

647

Logarithm of the Partition Coefficient (xlogp)

6.5

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C33H38Cl3N3O4
IUPAC Name: (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl]piperidine-3-carboxamide
Canonical SMILES: CC1=CC(=C(C(=C1)Cl)OCCOC2=NC=C(C=C2)[C@H]3CCNC[C@@H]3C(=O)N(CC4=C(C=CC(=C4)CCOC)Cl)C5CC5)Cl
InChI: InChI=1S/C33H38Cl3N3O4/c1-21-15-29(35)32(30(36)16-21)43-14-13-42-31-8-4-23(18-38-31)26-9-11-37-19-27(26)33(40)39(25-5-6-25)20-24-17-22(10-12-41-2)3-7-28(24)34/h3-4,7-8,15-18,25-27,37H,5-6,9-14,19-20H2,1-2H3/t26-,27+/m1/s1
InChIKey: PGSRKJVMAOWDEC-SXOMAYOGSA-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 800029409)
2	Drug-drug interaction study of ACT-178882, a new renin inhibitor, and diltiazem in healthy subjects. Clin Drug Investig. 2013 Mar;33(3):207-13.