NALDEMEDINE TOSYLATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII V1N8F1RVVO
EPA CompTox DTXSID10158809
Parent Compound: NALDEMEDINE

Structure

InChI Key WCYDLROFMZJJLE-RTMHEQJQSA-N
Smiles 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

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

Target Conservation

Protein: Mu opioid receptor
Description: Mu-type opioid receptor
Organism : Homo sapiens
P35372 ENSG00000112038

Cross References

Resources Reference
ChEMBL CHEMBL3039508
FDA SRS V1N8F1RVVO
PubChem 56837137
SureChEMBL SCHEMBL20720003
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