Details of the Drug

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