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
CHEMBL141340
CAS Number
31186-12-6
TTD ID
D0G3SZ
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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]
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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
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) DTT MCL1 1.06E-04 1.29 2.97
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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.