Details of the Drug

General Information of Drug (ID: DMF3QN1)

Drug Name
ALKS33
Synonyms Samidorphan
Indication
Disease Entry ICD 11 Status REF
Alcohol dependence 6C40.2 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 370.4
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
ADMET Property
Absorption AUC
The area under the plot of plasma concentration (AUC) of drug is 364 +/- 112 mcgh/L [2]
Absorption Cmax
The maximum plasma concentration (Cmax) of drug is 45.1 +/- 11.4 mcg/L [2]
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 1-2 h [2]
Bioavailability
The bioavailability of drug is 69% [2]
Clearance
The clearance of drug is 35-45 L/h [2]
Elimination
67% of unchanged parent and metabolites is eliminated in urine and another 16% in feces [3]
Half-life
The concentration or amount of drug in body reduced by one-half in 7 - 11 hours [4]
Metabolism
The drug is metabolized via the CYP3A4, with minor contributions from CYP3A5, CYP2C19, and CYP2C8 [3]
Vd
The volume of distribution (Vd) of drug is 336.59 +/- 75.42 L [2]
Chemical Identifiers
Formula
C21H26N2O4
IUPAC Name
(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
Canonical SMILES
C1CC1CN2CC[C@]34CC(=O)CC[C@]3([C@H]2CC5=C4C(=C(C=C5)C(=O)N)O)O
InChI
InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1
InChIKey
RYIDHLJADOKWFM-MAODMQOUSA-N
Cross-matching ID
PubChem CID
11667832
CAS Number
852626-89-2
DrugBank ID
DB12543
TTD ID
D0T0ZW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor mu (MOP) TTKWM86 OPRM_HUMAN Inhibitor [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Alcohol dependence
ICD Disease Classification 6C40.2
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Opioid receptor mu (MOP) DTT OPRM1 5.94E-01 -0.02 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of Alkermes.
2 Kumar V, Lu H, Hard M, von Moltke L: Characterization of the Pharmacokinetics of Samidorphan in Healthy Volunteers: Absolute Bioavailability and the Effect of Food and Age. Drugs R D. 2019 Sep;19(3):277-287. doi: 10.1007/s40268-019-00280-5.
3 FDA Approved Drug Products: LYBALVI (olanzapine and samidorphan) tablets
4 Pharmacokinetics and Short-term Safety of ALKS 3831, a Fixed-dose Combination of Olanzapine and Samidorphan, in Adult Subjects with Schizophrenia. Clin Ther. 2018 Nov;40(11):1845-1854.e2. doi: 10.1016/j.clinthera.2018.09.002. Epub 2018 Oct 20.
5 Syntheses of novel high affinity ligands for opioid receptors. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2289-94.