brecanavir Report issue

Small molecule Experimental
AACT ChEMBL DrugBank MeSH PubChem

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Chemistry

Mol. Mass

703.84

ALogP

3.87

Rule of 5

No

Rule of 3

No
Details
  • SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S(=O)(=O)c5ccc6OCOc6c5
  • InChIKey: JORVRJNILJXMMG-OLNQLETPSA-N
    InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL206031   ChEMBL
brecanavir

Brecanavir   Wikipedia

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