Details of the Drug

General Information of Drug (ID: DM3HR7F)

• Drug Name: PMID28454500-Compound-9
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 463.7
  Logarithm of the Partition Coefficient (xlogp); 6.1
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C30H41NO3
  IUPAC Name: (4S,4aS,6aS,6bR,8aS,14bR)-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
  Canonical SMILES: C[C@H]1[C@@H]2CC[C@@]3(C(=CC(=O)C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)CO)C)[C@]2(C=C(C1=O)C#N)C)C
  InChI: InChI=1S/C30H41NO3/c1-18-20-7-8-28(5)23(27(20,4)14-19(16-31)25(18)34)13-22(33)24-21-15-26(2,3)9-11-30(21,17-32)12-10-29(24,28)6/h13-14,18,20-21,24,32H,7-12,15,17H2,1-6H3/t18-,20-,21?,24?,27-,28+,29+,30+/m0/s1
  InChIKey: UHGNLMUWOYPXQG-WDPAWIMBSA-N
• Cross-matching ID:
  PubChem CID: 66546189
  TTD ID: D0N9GH

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 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

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.