Details of the Drug

General Information of Drug (ID: DMW9ZFS)

Drug Name
AIKO-150
Synonyms
6beta-Naltrexol; beta-Naltrexol; 6beta-Hydroxynaltrexone; 6alpha-Hydroxynaltrexone; 49625-89-0; 6alpha-Naltrexol; UNII-J0W963M37T; CHEMBL140278; J0W963M37T; naltrexol; Naltrexone-6-beta-ol; alpha-Naltrexol; 6beta-Naltrexone; 6alpha-Naltrexone; 6-alpha-naltrexol; N-Cyclopropylmethyl-7,8-dihydro-14-hydroxynorisomorphine; SCHEMBL679700; DTXSID80197942; JLVNEHKORQFVQJ-PYIJOLGTSA-N; ZINC6092289; BDBM50001709; NCGC00165851-01; FT-0672600; Opioid neutral antagonists (iv, pain), Aiko Biotechnology; 6-beta-naltrexol
Indication
Disease Entry ICD 11 Status REF
Opioid dependence 6C43.2Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 343.4
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H25NO4
IUPAC Name
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
Canonical SMILES
C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@@H]1O)OC5=C(C=C4)O)O
InChI
InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1
InChIKey
JLVNEHKORQFVQJ-PYIJOLGTSA-N
Cross-matching ID
PubChem CID
5486554
ChEBI ID
CHEMBL140278
CAS Number
49625-89-0
TTD ID
D00HBR
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor delta (OPRD1) TT27RFC OPRD_HUMAN Inhibitor [2]
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_HUMAN Inhibitor [2]
Opioid receptor mu (MOP) TTKWM86 OPRM_HUMAN Antagonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Opioid dependence
ICD Disease Classification 6C43.2Z
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
Opioid receptor delta (OPRD1) DTT OPRD1 5.52E-01 0.03 0.23
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00829777) Safety Study of Intravenous 6 Naltrexol (AIKO-150) in Opioid-Dependent Subjects. U.S. National Institutes of Health.
2 Syntheses and opioid receptor binding properties of carboxamido-substituted opioids. Bioorg Med Chem Lett. 2009 Jan 1;19(1):203-8.
3 Clinical pipeline report, company report or official report of signaturerx.