Details of the Drug

General Information of Drug (ID: DMNAKLY)

Drug Name
Remikiren
Synonyms
REM; Remikiren [INN]; Remikiren (INN); Ro 42-5892; Ro-42-5892; (2R)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2R,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide; (2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide; (S)-alpha-((S)-alpha-((t-butylsulfonyl)methyl)hydrocinnamamido)-N-((1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl)imidazole-4-propionamide; (alphaS)-alpha-((alphaS)-alpha-((tert-Butylsulfonyl)methyl)hydrocinnamamido)-N-((1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl)imidazole-4-propionamide; 2-benzyl-3-tert-butylsulfonyl-N-[1-[(1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Approved [1]
Therapeutic Class
Antihypertensive Agents
Affected Organisms
Humans and other mammals
ATC Code
C09XA01: Remikiren
C09XA: Renin-inhibitors
C09X: OTHER AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM
C09: AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM
C: CARDIOVASCULAR SYSTEM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 630.8
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
ADMET Property
Absorption
The drug is absorbed after oral administration []
Clearance
The drug present in the plasma can be removed from the body at the rate of 11.6 mL/min/kg [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 5.2 hours [2]
Unbound Fraction
The unbound fraction of drug in plasma is 0.055812888% [2]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.77 L/kg [2]
Chemical Identifiers
Formula
C33H50N4O6S
IUPAC Name
(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
Canonical SMILES
CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3CCCCC3)[C@H]([C@H](C4CC4)O)O
InChI
InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1
InChIKey
UXIGZRQVLGFTOU-VQXQMPIVSA-N
Cross-matching ID
PubChem CID
6324659
ChEBI ID
CHEMBL31601
CAS Number
126222-34-2
UNII
LC7FBL96A4
DrugBank ID
DB00212
TTD ID
D0C2EP
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Functional expression of the renin-angiotensin system in human podocytes. Am J Physiol Renal Physiol. 2006 Mar;290(3):F710-9.
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds