bardoxolone Report issue

Small molecule Experimental
AACT ChEMBL DrugBank MeSH PubChem

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Chemistry

Mol. Mass

491.67

ALogP

6.29

Rule of 5

No

Rule of 3

No
Details
  • SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]34C)C(=O)O
  • InChIKey: TXGZJQLMVSIZEI-UQMAOPSPSA-N
    InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL1093059   ChEMBL
bardoxolone

CHEMBL1762621   ChEMBL
bardoxolone methyl

Bardoxolone methyl   Wikipedia

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