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

Topological Polar Surface Area (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

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]

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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.
3	Inhibition of protein phosphatase 1 stimulates secretion of Alzheimer amyloid precursor protein. Mol Med. 1995 Jul;1(5):535-41.
4	Handbook of Assay Development in Drug Discovery, Lisa K. Minor, 2013. Page(11).
5	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
6	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
7	Synthesis of miltirone analogues as inhibitors of Cdc25 phosphatases. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1905-8.