BARDOXOLONE

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 7HT68L8941

Structure
InChI Key TXGZJQLMVSIZEI-UQMAOPSPSA-N
Smile CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)[C@@H]2C1
InChI
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H41NO4
Molecular Weight 491.67
AlogP 6.29
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 95.23
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- 0 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Lymphoma 1 D008223 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1093059
DrugBank DB12651
FDA SRS 7HT68L8941
Guide to Pharmacology 2717
PubChem 400010
SureChEMBL SCHEMBL954253
ZINC ZINC000006019135
CONTENTS