Details of the Drug

General Information of Drug (ID: DMIXPU6)

• Drug Name: Diprenorphine
• Synonyms: Diprenorphine; 14357-78-9; UNII-1F0L5N25ZZ; CHEMBL281786; CHEBI:4650; 1F0L5N25ZZ; DEA No. 9058; M50-50 Injection; Diprenorphine [INN:BAN]; Diprenorphinum [INN-Latin]; Diprenorfina [INN-Spanish]; Diprenorphinum; Diprenorfina; EINECS 238-325-7; 21-Cyclopropyl-6,7,8,14-tetrahydro-7alpha-(1-hydroxy-1-methylethyl)-6,14-endo-ethanooripavine; Diprenorfin; (5 ,7 )-17-(Cyclopropylmethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy- , -dimethyl-6,14-ethenomorphinan-7-methanol; 6,14-Ethenomorphinan-7-methanol, 17-(cyclopropylmethyl)-4

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 425.6
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C26H35NO4
  IUPAC Name: (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
  Canonical SMILES: CC(C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O
  InChI: InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1
  InChIKey: OIJXLIIMXHRJJH-KNLIIKEYSA-N
• Cross-matching ID:
  PubChem CID: 443408
  ChEBI ID: CHEMBL281786
  CAS Number: 14357-78-9
  UNII: 1F0L5N25ZZ
  DrugBank ID: DB01548
  TTD ID: D0O6SB
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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	Antagonist	[2]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Antagonist	[2]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Antagonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

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

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1617).
• [2] [6-O-methyl-11C]Diprenorphine Molecular Imaging and Contrast Agent Database (MICAD) [Internet].