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]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#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

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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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.