birinapant Report issue

Small molecule Experimental
AACT ChEMBL DrugBank MeSH PubChem

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Chemistry

Mol. Mass

806.96

ALogP

2.61

Rule of 5

No

Rule of 3

No
Details
  • SMILES: CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[C@@H]6C[C@H](O)CN6C(=O)[C@H](CC)NC(=O)[C@H](C)NC
  • InChIKey: PKWRMUKBEYJEIX-DXXQBUJASA-N
    InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL3039522   ChEMBL
birinapant

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