Details of the Drug

General Information of Drug (ID: DMRQCK3)

Drug Name
Quinizarin
Synonyms
Quinizarin; 1,4-Dihydroxyanthraquinone; 81-64-1; 1,4-dihydroxyanthracene-9,10-dione; Quinizarine; Chinizarin; Solvent Orange 86; 1,4-Dihydroxyanthrachinon; Smoke Orange R; 1,4-Dihydroxy-9,10-anthraquinone; Macrolex Orange GG; 9,10-Anthracenedione, 1,4-dihydroxy-; Anthraquinone, 1,4-dihydroxy-; 1,4-Dioxyanthraquinone; 1,4-Dihydroxyanthra-9,10-quinone; 1,4-Doa; C.I. 58050; 1,4-Doa [Russian]; 1,4-Dihydroxy-anthraquinone; UNII-8S496ZV3CS; NSC 15367; NSC 646569; CCRIS 3524; HSDB 5242; 1,4-Dioxyanthraquinone [Russian]
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) 240.21
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H8O4
IUPAC Name
1,4-dihydroxyanthracene-9,10-dione
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O
InChI
InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H
InChIKey
GUEIZVNYDFNHJU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6688
ChEBI ID
CHEMBL37487
CAS Number
81-64-1
TTD ID
D0Y6OK
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA topoisomerase I (TOP1) TTGTQHC TOP1_HUMAN Binder [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Albumin (ALB) OTVMM513 ALBU_HUMAN Protein Interaction/Cellular Processes [2]
UDP-glucuronosyltransferase 1A1 OTH1C8OJ UD11_HUMAN Biotransformations [3]
UDP-glucuronosyltransferase 1A10 OTOTZVEY UD110_HUMAN Biotransformations [3]
UDP-glucuronosyltransferase 1A7 OTY4JJ32 UD17_HUMAN Biotransformations [3]
UDP-glucuronosyltransferase 1A8 OTTMABBG UD18_HUMAN Biotransformations [3]
UDP-glucuronosyltransferase 1A9 OTPCHAFX UD19_HUMAN Biotransformations [3]
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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
DNA topoisomerase I (TOP1) DTT TOP1 6.65E-01 0.2 0.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Comparison of responses of DNA topoisomerase I from Candida albicans and human cells to four new agents which stimulate topoisomerase-dependent DNA nicking. FEMS Microbiol Lett. 1996 May 1;138(2-3):105-11.
2 Interaction of anthracene and its oxidative derivatives with human serum albumin. Acta Biochim Pol. 2006;53(1):101-12. Epub 2006 Jan 9.
3 Differential and special properties of the major human UGT1-encoded gastrointestinal UDP-glucuronosyltransferases enhance potential to control chemical uptake. J Biol Chem. 2004 Jan 9;279(2):1429-41.