Details of the Drug

General Information of Drug (ID: DM29I0Y)

Drug Name

ANTHRAQUINONE

Synonyms

84-65-1; 9,10-Anthraquinone; anthracene-9,10-dione; 9,10-Anthracenedione; Anthradione; Hoelite; 9,10-Dioxoanthracene; Corbit; Morkit; 9,10-Anthrachinon; Anthra-9,10-quinone; Anthrapel; 9,10-quinone; Anthrachinon; Caswell No. 052A; Anthraquinone [BSI:ISO]; UNII-030MS0JBDO; NSC 7957; Bis-alkylamino anthraquinone; 9,10-Anthrachinon [Czech]; CCRIS 649; 9,10-Anthracendion; Anthracene, 9,10-dihydro-9,10-dioxo-; CHEBI:40448; HSDB 2074; EINECS 201-549-0; Anthracene-9,10-quinone; EPA Pesticide Chemical Code 122701

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)

208.21

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C14H8O2
IUPAC Name: anthracene-9,10-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O
InChI: InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
InChIKey: RZVHIXYEVGDQDX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 6780
ChEBI ID: CHEMBL55659
CAS Number: 84-65-1
TTD ID: D0L5LN

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug Pharmacogenomic Perturbation (DPP)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
M-phase inducer phosphatase 2 (MPIP2)	TTR0SWN	MPIP2_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Bcl-2-like protein 1 (BCL2L1)	OTRC5K9O	B2CL1_HUMAN	Gene/Protein Processing	[2]
Bcl-2-like protein 11 (BCL2L11)	OTNQQWFJ	B2L11_HUMAN	Gene/Protein Processing	[2]
Bcl2-associated agonist of cell death (BAD)	OT63ERYM	BAD_HUMAN	Gene/Protein Processing	[2]
C-C motif chemokine 5 (CCL5)	OTSCA5CK	CCL5_HUMAN	Gene/Protein Processing	[3]
G1/S-specific cyclin-D2 (CCND2)	OTDULQF9	CCND2_HUMAN	Gene/Protein Processing	[2]
Interleukin-8 (CXCL8)	OTS7T5VH	IL8_HUMAN	Gene/Protein Processing	[4]
Mitogen-activated protein kinase 8 (MAPK8)	OTEREYS5	MK08_HUMAN	Post-Translational Modifications	[5]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	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.
2	In vitro antiproliferative activity of 2,3-dihydroxy-9,10-anthraquinone induced apoptosis against COLO320 cells through cytochrome c release caspase mediated pathway with PI3K/AKT and COX-2 inhibition. Chem Biol Interact. 2016 Apr 5;249:23-35.
3	Genotoxic and inflammatory effects of organic extracts from traffic-related particulate matter in human lung epithelial A549 cells: the role of quinones. Toxicol In Vitro. 2013 Mar;27(2):922-31. doi: 10.1016/j.tiv.2013.01.008. Epub 2013 Jan 16.
4	A novel approach for a toxicity prediction model of environmental pollutants by using a quantitative structure-activity relationship method based on toxicogenomics. ISRN Toxicol. 2011 Jul 2;2011:515724. doi: 10.5402/2011/515724. Print 2011.
5	Methylanthraquinone from Hedyotis diffusa WILLD induces Ca(2+)-mediated apoptosis in human breast cancer cells. Toxicol In Vitro. 2010 Feb;24(1):142-7. doi: 10.1016/j.tiv.2009.08.002. Epub 2009 Aug 15.