Details of the Drug

General Information of Drug (ID: DMPOU86)

Drug Name
ADOCIAQUINONE B
Synonyms Adociaquinone B
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) 423.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H17NO6S
IUPAC Name
(1S)-1-methyl-7,7-dioxo-18-oxa-7lambda6-thia-10-azahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-2(15),3,6(11),13,17(24),19-hexaene-5,12,16-trione
Canonical SMILES
C[C@@]12CCCC3=COC(=C31)C(=O)C4=C2C=C5C(=C4)C(=O)C6=C(C5=O)S(=O)(=O)CCN6
InChI
InChI=1S/C22H17NO6S/c1-22-4-2-3-10-9-29-20(15(10)22)18(25)13-7-11-12(8-14(13)22)19(26)21-16(17(11)24)23-5-6-30(21,27)28/h7-9,23H,2-6H2,1H3/t22-/m0/s1
InChIKey
KJMXEMKLXNMFIG-QFIPXVFZSA-N
Cross-matching ID
PubChem CID
11201041
ChEBI ID
CHEMBL476648
TTD ID
D07FFL
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
Dual specificity protein phosphatase 1 (DUSP1) TTG8HIM DUS1_HUMAN Inhibitor [2]
M-phase inducer phosphatase 2 (MPIP2) TTR0SWN MPIP2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Novel naphthoquinone and quinolinedione inhibitors of CDC25 phosphatase activity with antiproliferative properties. Bioorg Med Chem. 2008 Oct 1;16(19):9040-9.
2 Bioactivities of simplified adociaquinone B and naphthoquinone derivatives against Cdc25B, MKP-1, and MKP-3 phosphatases. Bioorg Med Chem. 2009 Mar 15;17(6):2276-81.