Details of the Drug

General Information of Drug (ID: DM45DS8)

Drug Name
NKTR-181
Indication
Disease Entry ICD 11 Status REF
Chronic low back pain MG30.02 Phase 3 [1]
Neuropathic pain 8E43.0 Phase 3 [1]
Pain MG30-MG3Z Phase 3 [2]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 595.7
Logarithm of the Partition Coefficient (xlogp) -1.1
Rotatable Bond Count (rotbonds) 20
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C31H49NO10
IUPAC Name
(4R,4aS,7S,7aR,12bS)-9-methoxy-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
Canonical SMILES
CN1CC[C@]23[C@@H]4[C@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O)OCCOCCOCCOCCOCCOCCOC
InChI
InChI=1S/C31H49NO10/c1-32-9-8-30-27-23-4-5-24(35-3)28(27)42-29(30)25(6-7-31(30,33)26(32)22-23)41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-34-2/h4-5,25-26,29,33H,6-22H2,1-3H3/t25-,26+,29-,30-,31+/m0/s1
InChIKey
RQHILGKAOIGUHU-XPLSERNMSA-N
Cross-matching ID
PubChem CID
73673720
CAS Number
1211231-76-3
UNII
J2WIV0JMML
DrugBank ID
DB14146
TTD ID
D0K2ID
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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 Agonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Chronic low back pain
ICD Disease Classification MG30.02
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 the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 ClinicalTrials.gov (NCT02362672) Efficacy and Safety Study of NKTR-181 in Opioid-Naive Subjects With Low Back Pain. U.S. National Institutes of Health.
3 A Review of Abuse-Deterrent Opioids For Chronic Nonmalignant Pain. P T. 2012 July; 37(7): 412-418.