Details of the Drug

General Information of Drug (ID: DMYCS0B)

Drug Name
ALTENUSIN
Synonyms AC1L4N6W; AC1Q68NU; SCHEMBL16971034; 4',5'-dihydroxy-5-methoxy-2'-methylbiphenyl-2-carboperoxoic acid; ACM31186126; J-018273; 2-(4,5-dihydroxy-2-methylphenyl)-4-methoxybenzenecarboperoxoic acid
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) 290.27
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H14O6
IUPAC Name
2-(4,5-dihydroxy-2-methylphenyl)-6-hydroxy-4-methoxybenzoic acid
Canonical SMILES
CC1=CC(=C(C=C1C2=C(C(=CC(=C2)OC)O)C(=O)O)O)O
InChI
InChI=1S/C15H14O6/c1-7-3-11(16)12(17)6-9(7)10-4-8(21-2)5-13(18)14(10)15(19)20/h3-6,16-18H,1-2H3,(H,19,20)
InChIKey
ADPBTBPPIIKLEH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6918469
ChEBI ID
CHEBI:141340
CAS Number
31186-12-6
TTD ID
D0G3SZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) TTL53M6 MCL1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
DNA topoisomerase 2-alpha (TOP2A) OT6LPS08 TOP2A_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) DTT MCL1 1.06E-04 1.29 2.97
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.
2 Dual effectiveness of Alternaria but not Fusarium mycotoxins against human topoisomerase II and bacterial gyrase. Arch Toxicol. 2017 Apr;91(4):2007-2016. doi: 10.1007/s00204-016-1855-z. Epub 2016 Sep 28.