General Information of Drug (ID: DM86HTZ)

Drug Name
2-Hydroxycinnamic acid
Synonyms
2-Hydroxy Cinnamic Acid; 3-(2-hydroxyphenyl)prop-2-enoic acid; Orthocumarsaure; ACMC-1BBQC; AC1L1YJR; 2-HYDROXYCINNAMICACID; CTK1F7842; CTK1H2007; CTK1B5135; PMOWTIHVNWZYFI-UHFFFAOYSA-N; MolPort-006-109-312; HMS3604C08; KS-00000X9C; EINECS 209-500-5; AKOS026677434; MCULE-7485332494; SY048367; FT-0612592; FT-0612591; MFCD00004379 (97%); 2-Propenoic acid, 3-(hydroxyphenyl)-, (Z)-; 2-Propenoic acid, 3-(hydroxyphenyl)-, (2E)-; 38094-41-6
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) 164.16
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C9H8O3
IUPAC Name
(E)-3-(2-hydroxyphenyl)prop-2-enoic acid
Canonical SMILES
C1=CC=C(C(=C1)/C=C/C(=O)O)O
InChI
InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
InChIKey
PMOWTIHVNWZYFI-AATRIKPKSA-N
Cross-matching ID
PubChem CID
637540
ChEBI ID
CHEBI:18125
CAS Number
614-60-8
DrugBank ID
DB01650
TTD ID
D05WQF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [1]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_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
Carbonic anhydrase I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
Carbonic anhydrase II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors. Antioxidant polyphenols effectively inhibit mammalian isoforms I-XV. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5050-3.