General Information of Drug (ID: DM7M58P)

Drug Name
6-hydroxydopa quinone
Synonyms
Topa quinone; topaquinone; 6-hydroxydopa quinone; L-topaquinone; 6-Hydroxydopaquinone; 2,4,5-trihydroxyphenylalanine quinone; 135791-48-9; 64192-68-3; 3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)-l-alanine; 5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY-1,4-BENZOQUINONE; (2S)-2-amino-3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid; o-Topaquinone; 6-Hydroxyphenylalanine-3,4-dione; L-topaquinone residue; 5-(2-CARBOXY-2-AMINOETHYL)-4-HYDROXY-1,2-BENZOQUINONE; AC1Q6BVC; AC1L3XGD; TPQ; 2',4',5'-topaquinone; SCHEMBL1781673
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): 1 Molecular Weight (mw) 211.17
Logarithm of the Partition Coefficient (xlogp) -4.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C9H9NO5
IUPAC Name
(2S)-2-amino-3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
Canonical SMILES
C1=C(C(=CC(=O)C1=O)O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/t5-/m0/s1
InChIKey
YWRFBISQAMHSIX-YFKPBYRVSA-N
Cross-matching ID
PubChem CID
123871
ChEBI ID
CHEBI:36076
CAS Number
64192-68-3
DrugBank ID
DB04334
TTD ID
D0M9YH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Membrane copper amine oxidase (AOC3) TT7HC21 AOC3_HUMAN Inhibitor [1]
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
Membrane copper amine oxidase (AOC3) DTT AOC3 8.36E-22 -1.03 -1.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.