Details of the Drug

General Information of Drug (ID: DM6BQFA)

Drug Name
PMID28454500-Compound-8
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 491.7
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C31H41NO4
IUPAC Name
methyl (4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
Canonical SMILES
C[C@H]1[C@@H]2CC[C@@]3(C(=CC(=O)C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)OC)C)[C@]2(C=C(C1=O)C#N)C)C
InChI
InChI=1S/C31H41NO4/c1-18-20-8-9-29(5)23(28(20,4)15-19(17-32)25(18)34)14-22(33)24-21-16-27(2,3)10-12-31(21,26(35)36-7)13-11-30(24,29)6/h14-15,18,20-21,24H,8-13,16H2,1-7H3/t18-,20-,21?,24?,28-,29+,30+,31-/m0/s1
InChIKey
MAOZWESYDBKVCY-HZCQYKMZSA-N
Cross-matching ID
PubChem CID
66546002
TTD ID
D01GTU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cysteines of Keap1 (KEAP1 Cysteines) TT3Z6Y9 KEAP1_HUMAN Modulator [1]
Nuclear factor erythroid 2-related factor 2 (Nrf2) TTA6ZN2 NF2L2_HUMAN Activator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Nuclear factor erythroid 2-related factor 2 (Nrf2) DTT NFE2L2 4.75E-12 -0.28 -0.58
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Recent progress in the development of small molecule Nrf2 modulators: a patent review (2012-2016).Expert Opin Ther Pat. 2017 Jul;27(7):763-785.