naldemedine (symproic) Report issue

Small molecule Approved FDA
AACT ChEMBL DrugBank Drugs@FDA PubChem

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Chemistry

Mol. Mass

570.65

ALogP

3.48

Rule of 5

No

Rule of 3

No
Details
  • 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
  • InChIKey: AXQACEQYCPKDMV-RZAWKFBISA-N
    InChI=1S/C32H34N4O6/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/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL2105755   ChEMBL
naldemedine *

CHEMBL3039508   ChEMBL
naldemedine tosylate

03KSI6WLXH   NCATS
naldemedine *

Naldemedine   Wikipedia

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