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]
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
PubChem CID
12001785
ChEBI ID
CHEMBL1269743
CAS Number
1007392-69-9
TTD ID
D03XHS
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
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.