Details of the Drug

General Information of Drug (ID: DMAEDQG)

Drug Name
EMODIN
Synonyms
emodin; 518-82-1; Emodol; Schuttgelb; Frangula emodin; Rheum emodin; Frangulic acid; 3-Methyl-1,6,8-trihydroxyanthraquinone; Archin; 1,3,8-trihydroxy-6-methylanthracene-9,10-dione; Persian Berry Lake; 1,3,8-Trihydroxy-6-methyl-9,10-anthraquinone; 6-Methyl-1,3,8-trihydroxyanthraquinone; C.I. Natural Yellow 14; 9,10-Anthracenedione, 1,3,8-trihydroxy-6-methyl-; 1,3,8-Trihydroxy-6-methylanthraquinone; 1,3,8-Trihydroxy-6-methyl-9,10-anthracenedione; 4,5,7-Trihydroxy-2-methylanthraquinone; UNII-KA46RNI6HN; C.I. 75440; NSC 622947
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 270.24
Topological Polar Surface Area (xlogp) 2.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H10O5
IUPAC Name
1,3,8-trihydroxy-6-methylanthracene-9,10-dione
Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
InChI
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
InChIKey
RHMXXJGYXNZAPX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3220
ChEBI ID
CHEBI:42223
CAS Number
518-82-1
DrugBank ID
DB07715
TTD ID
D0U7OU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Casein kinase II alpha (CSNK2A1) TTER6YH CSK21_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Casein kinase II alpha (CSNK2A1) DTT CSNK2A1 6.82E-04 0.29 2.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structural insight into human CK2alpha in complex with the potent inhibitor ellagic acid. Bioorg Med Chem Lett. 2009 Jun 1;19(11):2920-3.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Synthesis and protein kinase C inhibitory activities of acyclic balanol analogs that are highly selective for protein kinase C over protein kinase A. J Med Chem. 1996 Dec 20;39(26):5215-27.
4 4-arylazo-3,5-diamino-1H-pyrazole CDK inhibitors: SAR study, crystal structure in complex with CDK2, selectivity, and cellular effects. J Med Chem. 2006 Nov 2;49(22):6500-9.
5 Structure and Property Based Design of Pyrazolo[1,5-a]pyrimidine Inhibitors of CK2 Kinase with Activity in Vivo. ACS Med Chem Lett. 2013 Jul 3;4(8):800-5.
6 Adenosine-5'-carboxylic acid peptidyl derivatives as inhibitors of protein kinases. Bioorg Med Chem Lett. 1999 May 17;9(10):1447-52.
7 CK2alpha and CK2alpha' subunits differ in their sensitivity to 4,5,6,7-tetrabromo- and 4,5,6,7-tetraiodo-1H-benzimidazole derivatives. Eur J Med Chem. 2012 Jan;47(1):345-50.