Details of the Drug

General Information of Drug (ID: DM0V1NH)

Drug Name
DEHYDROLEUCODIN
Synonyms
Dehydroleucodin; Dehydroleucodine; 36150-07-9; NSC 180034; CHEMBL441260; Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-6,9-dimethyl-3-methylene-, (3aS-(3aalpha,9aalpha,9bbeta))-; Lidbeckialactone; Mesatlantin E; 11,13-Dehydroleucodin; AC1L2JV1; AC1Q69JZ; (3as,9as,9bs)-6,9-dimethyl-3-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione; SCHEMBL4998391; CTK4H5993; ZINC5202250; Dehydroleucodine, > BDBM50318392; NCGC00485131-01; LS-182153
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 244.28
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H16O3
IUPAC Name
(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
Canonical SMILES
CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)C
InChI
InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3/t10-,13-,14-/m0/s1
InChIKey
SKNVIAFTENCNGB-BPNCWPANSA-N
Cross-matching ID
PubChem CID
73440
ChEBI ID
CHEMBL441260
CAS Number
36150-07-9
TTD ID
D0U9QB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.