Details of the Drug

General Information of Drug (ID: DMD08RH)

Drug Name
Acetate Ion
Synonyms
acetate; Acetate Ion; Acetic acid, ion(1-); Acetate ions; 71-50-1; monoacetate; MeCO2 anion; UNII-569DQM74SC; ethanoate; Acetat; 569DQM74SC; Shotgun; Ethanoat; CHEMBL1354; racemic acetate; Azetat; acetyl hydroxide; Acetic acid ion; Acetic cid glacial; TCLP extraction fluid 2; AC1Q1J9D; AC1Q1J2O; CH3-COO(-); AC1L18N9; DTXSID1037694; CTK5D4394; CHEBI:30089; MolPort-006-169-563; QTBSBXVTEAMEQO-UHFFFAOYSA-M; STL282721; CMC_13391; BDBM50159793; AKOS022101130; AN-25008; AN-23801; LS-189936; 1395-EP2380874A2; 1395-EP2380661A2; 1395-EP2316837A1
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) 59.04
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C2H3O2-
IUPAC Name
acetate
Canonical SMILES
CC(=O)[O-]
InChI
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChIKey
QTBSBXVTEAMEQO-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
175
ChEBI ID
CHEBI:30089
CAS Number
71-50-1
UNII
569DQM74SC
DrugBank ID
DB14511
TTD ID
D0F2ME

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiotensin-converting enzyme (ACE) TTL69WB ACE_HUMAN Inhibitor [1]
Bacterial Deoxyuridine triphosphate nucleotidohydrolase (Bact dut) TTY8KJS DUT_ECOLI Inhibitor [1]
Bacterial Glucosamine-6-phosphate synthase (Bact glmS) TTC67I0 GLMS_ECOLI Inhibitor [1]
Bacterial Hydroxymethyl-dihydropterin pyrophosphokinase (Bact folK) TT38ECI HPPK_ECOLI Inhibitor [1]
Calmodulin (CALM) TTV3NH6 CALM1_HUMAN ; CALM2_HUMAN ; CALM3_HUMAN Inhibitor [1]
Candida Mannose-6-phosphate isomerase (Candi PMI1) TT915ZD MPI_CANAL Inhibitor [1]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Dihydrodiol dehydrogenase type I (AKR1C3) TT5ZWB6 AK1C3_HUMAN Inhibitor [1]
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [1]
GABA transaminase (ABAT) TTT2LD9 GABT_HUMAN Inhibitor [1]
Hydroxyphenylpyruvate dioxygenase (HPD) TT8DSFC HPPD_HUMAN Inhibitor [1]
Leukotriene A-4 hydrolase (LTA4H) TTXZEAJ LKHA4_HUMAN Inhibitor [1]
Matrix metalloproteinase-12 (MMP-12) TTXZ0KQ MMP12_HUMAN Inhibitor [1]
Mycobacterium Biosynthetic alanine racemase (MycB alr) TT6TMZU ALR_MYCSM Inhibitor [1]
Mycobacterium Thymidine monophosphate kinase (MycB tmk) TT5B8AX KTHY_MYCTU Inhibitor [1]
Nitric-oxide synthase brain (NOS1) TTZUFI5 NOS1_HUMAN Inhibitor [1]
Nitric-oxide synthase endothelial (NOS3) TTCM4B3 NOS3_HUMAN Inhibitor [1]
Pancreatic elastase 1 (CELA1) TT3NKIB CELA1_HUMAN Inhibitor [1]
Phospholipase A2 (PLA2G1B) TT9V5JH PA21B_HUMAN Inhibitor [1]
Plasmodium Dihydroorotate dehydrogenase (Malaria DHOdehase) TT3PQ2Y PYRD_PLAF7 Inhibitor [1]
Plasmodium Hypoxanthine-guanine phosphoribosyltransferase (Malaria LACZ) TTBL49X HGXR_PLAFG Inhibitor [1]
PTPN1 messenger RNA (PTPN1 mRNA) TTELIN2 PTN1_HUMAN Inhibitor [1]
Staphylococcus Beta-lactamase (Stap-coc blaZ) TTHI19T BLAC_STAAU Inhibitor [1]
Staphylococcus D-amino acid aminotransferase (Stap-coc dat) TTN6GE9 DAAA_STAHA Inhibitor [1]
Superoxide dismutase Cu-Zn (SOD Cu-Zn) TT6RVLG SODC_HUMAN Inhibitor [1]
Thioredoxin (TXN) TTZJ5U9 THIO_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Heat shock factor protein 1 (HSF1) OTYNJ4KP HSF1_HUMAN Gene/Protein Processing [2]
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.
2 A Gene Expression Biomarker Predicts Heat Shock Factor 1 Activation in a Gene Expression Compendium. Chem Res Toxicol. 2021 Jul 19;34(7):1721-1737. doi: 10.1021/acs.chemrestox.0c00510. Epub 2021 Jun 25.