Details of the Drug

General Information of Drug (ID: DMSQL19)

Drug Name
MAGGIEMYCIN
Synonyms
Maggiemycin; 81341-47-1; methyl (1R,2R)-2-ethyl-2,5,7,12-tetrahydroxy-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate; AC1Q6OOS; CTK3E8246; DTXSID70231061; AC1L3370; 1-naphthacenecarboxylic acid,2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,12-tetrahydroxy-4,6,11-trioxo-, methyl ester,(1r-trans)-; 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,12-tetrahydroxy-4,6,11-trioxo-, methyl ester, (1R-trans)-
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) 426.4
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C22H18O9
IUPAC Name
methyl (1R,2R)-2-ethyl-2,5,7,12-tetrahydroxy-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate
Canonical SMILES
CC[C@]1(CC(=O)C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O
InChI
InChI=1S/C22H18O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,16,23,27-28,30H,3,7H2,1-2H3/t16-,22+/m0/s1
InChIKey
FCUPTGDGQULLKX-KSFYIVLOSA-N
Cross-matching ID
PubChem CID
133657
CAS Number
81341-47-1
TTD ID
D08PYJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin alpha-2 (ITGA2) TTSJ542 ITA2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Small molecule designed to target metal binding site in the alpha2I domain inhibits integrin function. J Med Chem. 2007 May 31;50(11):2742-6.