Details of the Drug

General Information of Drug (ID: DMU86DM)

Drug Name
ONO-1101
Synonyms
Landiolol; Landiolol [INN]; ONO-1101; Ono 1101; (S-(R*,R*))-(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-hydroxy-3-((2-((4-morpholinylcarbonyl)amino)ethyl)amino)propoxy)benzenepropanoate; 133242-30-5; 62NWQ924LH; Benzenepropanoic acid, 4-((2S)-2-hydroxy-3-((2-((4-morpholinylcarbonyl)amino)ethyl)amino)propoxy)-, ((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester; UNII-62NWQ924LH; [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2S)-2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenyl]propanoate
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 509.6
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C25H39N3O8
IUPAC Name
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2S)-2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenyl]propanoate
Canonical SMILES
CC1(OCC(O1)COC(=O)CCC2=CC=C(C=C2)OCC(CNCCNC(=O)N3CCOCC3)O)C
InChI
WMDSZGFJQKSLLH-RBBKRZOGSA-N
InChIKey
1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1
Cross-matching ID
PubChem CID
114905
ChEBI ID
CHEBI:135809
CAS Number
133242-30-5
DrugBank ID
DB12212
INTEDE ID
DR0914

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2D6 (CYP2D6)
Main DME 		DECB0K3 CP2D6_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Application of substrate depletion assay to evaluation of CYP isoforms responsible for stereoselective metabolism of carvedilol. Drug Metab Pharmacokinet. 2016 Dec;31(6):425-432.