vedroprevir Report issue

Small molecule Experimental
AACT ChEMBL DrugBank MeSH PubChem

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Chemistry

Mol. Mass

910.53

ALogP

6.2

Rule of 5

No

Rule of 3

No
Details
  • SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)O[C@@H]3C[C@@H]4C[C@@H]4C3)C(C)(C)C)Oc5cc(nc6c(Cl)c(OCCN7CCOCC7)ccc56)c8csc(NC(C)C)n8)C(=O)O
  • InChIKey: OTXAMWFYPMNDME-FQQWJMKMSA-N
    InChI=1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL2013174   ChEMBL
vedroprevir

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