NALDEMEDINE TOSYLATE

Search structure
Trade Names:
Synonyms:
Status: Approved (2017)
Entry Type: Small molecule
Molecule Category: Salt
UNII: V1N8F1RVVO
Parent Compound: NALDEMEDINE

Structure
InChI Key WCYDLROFMZJJLE-RTMHEQJQSA-N
Smile CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1.Cc1ccc(S(=O)(=O)O)cc1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H42N4O9S
Molecular Weight 742.85
AlogP 3.48
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 141.18
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 42.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Mu opioid receptor antagonist FDA PubMed Other Other

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Constipation 4 D003248 FDA

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Gastrointestinal disorders
33.46
General disorders and administration site conditions
20.6
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
8.12
Injury, poisoning and procedural complications
6.87
Psychiatric disorders
4.06
Respiratory, thoracic and mediastinal disorders
4.06
Nervous system disorders
3.19
Musculoskeletal and connective tissue disorders
3.09
Vascular disorders
2.8
Skin and subcutaneous tissue disorders
2.61

Cross References

Resources Reference
ChEMBL CHEMBL3039508
EPA CompTox DTXSID10158809
FDA SRS V1N8F1RVVO
PubChem 56837137
SureChEMBL SCHEMBL20720003
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