Details of the Drug

General Information of Drug (ID: DMSZ0H9)

Drug Name

2-(3,4-Dihydroxyphenyl)Acetic Acid

Synonyms

3,4-Dihydroxyphenylacetic acid; 102-32-9; Dopac; Homoprotocatechuic acid; 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID; Dopacetic acid; Benzeneacetic acid, 3,4-dihydroxy-; 3,4-Dihydroxybenzeneacetic acid; Dihydroxyphenylacetic acid; 4-Carboxymethylcatechol; (3,4-DIHYDROXYPHENYL)ACETIC ACID; Homoprotocatechuate; 3,4-Dihydroxy-phenylacetic acid; Acetic acid, (3,4-dihydroxyphenyl)-; BA 2773; UNII-KEX5N0R4N5; CCRIS 3765; 3,4-dihydroxyphenylacetate; Lopac-D-9128; EINECS 203-024-1; NSC 73191; BRN 2211017; KEX5N0R4N5; 3,4-DHPOP; MLS001056737

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)

168.15

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C8H8O4
IUPAC Name: 2-(3,4-dihydroxyphenyl)acetic acid
Canonical SMILES: C1=CC(=C(C=C1CC(=O)O)O)O
InChI: InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 547
ChEBI ID: CHEBI:41941
CAS Number: 102-32-9
UNII: KEX5N0R4N5
DrugBank ID: DB01702
TTD ID: D04UPU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human Deoxyribonucleic acid (hDNA)	TTUTN1I	NOUNIPROTAC	Inhibitor	[1]

------------------------------------------------------------------------------------

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Catechol O-methyltransferase (COMT)	OTPWKTQG	COMT_HUMAN	Biotransformations	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	Molecular mechanisms controlling the rate and specificity of catechol O-methylation by human soluble catechol O-methyltransferase. Mol Pharmacol. 2001 Feb;59(2):393-402. doi: 10.1124/mol.59.2.393.