Details of the Drug

General Information of Drug (ID: DMGD3YH)

• Drug Name: Naldemedine Tosylate

Indication

Disease Entry	ICD 11	Status	REF
Opioid-induced constipation	DB32.1	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 742.8
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 7
  Hydrogen Bond Donor Count; 5
  Hydrogen Bond Acceptor Count; 12
• Chemical Identifiers:
  Formula: C39H42N4O9S
  IUPAC Name: (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide;4-methylbenzenesulfonic acid
  Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)C3=C([C@H]4[C@@]56CCN([C@@H]([C@@]5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8)O
  InChI: InChI=1S/C32H34N4O6.C7H8O3S/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39);2-5H,1H3,(H,8,9,10)/t22-,26+,31+,32-;/m1./s1
  InChIKey: WCYDLROFMZJJLE-RTMHEQJQSA-N
• Cross-matching ID:
  PubChem CID: 56837137
  CAS Number: 1345728-04-2
  TTD ID: D0Q2HO
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE 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	Antagonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Opioid-induced constipation
• ICD Disease Classification: DB32.1

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

References

• [1] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2018
• [2] 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.