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) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
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
CHEMBL1284
CAS Number
102-32-9
UNII
KEX5N0R4N5
DrugBank ID
DB01702
TTD ID
D04UPU
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.