Details of the Drug

General Information of Drug (ID: DMI5WF1)

Drug Name
ZEARALANONE
Synonyms
Zearalanone; Zanone; 5975-78-0; (S)-Zearalanone; UNII-133DU2F2VS; CCRIS 9235; MLS000069626; P 1502; SMR000058193; CHEMBL491499; 133DU2F2VS; CHEBI:35051; beta-Resorcylic acid, 6-(10-hydroxy-6-oxoundecyl)-, mu-lactone; (S)-3,4,5,6,9,10,11,12-Octahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione; 1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10,11,12-octahydro-14,16-dihydroxy-3-methyl-, (S)-; 2,4-DIHYDROXY-6-[10-HYDROXY-6-OXO-UNDECYL]BENZOIC ACID MICRO-LACTONE
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) 320.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H24O5
IUPAC Name
(4S)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
Canonical SMILES
C[C@H]1CCCC(=O)CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1
InChI
InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1
InChIKey
APJDQUGPCJRQRJ-LBPRGKRZSA-N
Cross-matching ID
PubChem CID
108003
ChEBI ID
CHEBI:35051
CAS Number
5975-78-0
TTD ID
D05GKC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Heat shock protein 90 alpha (HSP90A) TT78R5H HS90A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Heat shock protein 90 alpha (HSP90A) DTT HSP90AA1 3.96E-01 0.18 0.48
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.