Details of the Drug

General Information of Drug (ID: DM4WT7Z)

Drug Name
A-62176
Synonyms A-62176
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 381.4
Topological Polar Surface Area (xlogp) 0.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H16FN3O4
IUPAC Name
10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid
Canonical SMILES
C1CN(C[C@H]1N)C2=C(C=C3C4=C2OC5=CC=CC=C5N4C=C(C3=O)C(=O)O)F
InChI
InChI=1S/C20H16FN3O4/c21-13-7-11-16-19(17(13)23-6-5-10(22)8-23)28-15-4-2-1-3-14(15)24(16)9-12(18(11)25)20(26)27/h1-4,7,9-10H,5-6,8,22H2,(H,26,27)/t10-/m0/s1
InChIKey
OLNJLTFSGFZCKE-JTQLQIEISA-N
Cross-matching ID
PubChem CID
10474948
TTD ID
D0Q1RC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA topoisomerase II (TOP2) TT0IHXV TOP2A_HUMAN; TOP2B_HUMAN Inhibitor [1]
DNA topoisomerase II beta (TOP2B) TT4NVEM TOP2B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design of new topoisomerase II inhibitors based upon a quinobenzoxazine self-assembly model. J Med Chem. 1998 Oct 22;41(22):4273-8.
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3 A pharmacogenetic study of aldehyde oxidase I in patients treated with XK469.Pharmacogenet Genomics.2014 Feb;24(2):129-32.
4 XK469, a selective topoisomerase IIbeta poison. Proc Natl Acad Sci U S A. 1999 October 12; 96(21): 12168-12173.
5 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
6 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
7 Etoposide, topoisomerase II and cancer.Curr Med Chem Anticancer Agents.2005 Jul;5(4):363-72.
8 Mitoxantrone, a topoisomerase II inhibitor, induces apoptosis of B-chronic lymphocytic leukaemia cells. Br J Haematol. 1998 Jan;100(1):142-6.
9 Inhibition of human topoisomerase IIalpha by fluoroquinolones and ultraviolet A irradiation. Toxicol Sci. 2002 Sep;69(1):16-22.
10 Antitumor properties of podophyllotoxin and related compounds. Curr Pharm Des. 2000 Dec;6(18):1811-39.
11 Clinical pharmacokinetics of the newer antibacterial 4-quinolones. Clin Pharmacokinet. 1988 Feb;14(2):96-121.