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]
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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
CAS Number: 36150-07-9
TTD ID: D0U9QB

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.