Details of the Drug

General Information of Drug (ID: DMBNA0V)

• Drug Name: 3-desoxy-3-carboxamidonaltrexone
• Synonyms: CHEMBL56695; 3-desoxy-3-carboxamidonaltrexone; SCHEMBL2785528; QAICPHMNUHNDMC-WUHBCXKYSA-N; BDBM50128411; 6-Oxo-17-(cyclopropylmethyl)-14-hydroxy-4,5alpha-epoxymorphinan-3-carboxamide; (5a)-17-(cyclopropylmethyl)-14-hydroxy-6-oxo-4,5-epoxymorphinan-3-carboxamide

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); 368.4
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C21H24N2O4
  IUPAC Name: (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
  Canonical SMILES: C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)C(=O)N)O5)O
  InChI: InChI=1S/C21H24N2O4/c22-19(25)13-4-3-12-9-15-21(26)6-5-14(24)18-20(21,16(12)17(13)27-18)7-8-23(15)10-11-1-2-11/h3-4,11,15,18,26H,1-2,5-10H2,(H2,22,25)/t15-,18+,20+,21-/m1/s1
  InChIKey: QAICPHMNUHNDMC-WUHBCXKYSA-N
• Cross-matching ID:
  PubChem CID: 10021946
  TTD ID: D0T6OQ

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	[1]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[1]

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] Syntheses of novel high affinity ligands for opioid receptors. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2289-94.