Detailed information for compound 13239

Basic information

Technical information
  • TDR Targets ID: 13239
  • Name: methyl acetate
  • MW: 74.0785 | Formula: C3H6O2
  • H donors: 0 H acceptors: 1 LogP: 0.12 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C
  • InChi: 1S/C3H6O2/c1-3(4)5-2/h1-2H3
  • InChiKey: KXKVLQRXCPHEJC-UHFFFAOYSA-N  

Network

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Synonyms

  • acetic acid methyl ester
  • methyl ethanoate
  • 79-20-9
  • Acetate de methyle
  • Methylacetaat
  • Methylacetat
  • Methyle (acetate de)
  • Methylester kiseliny octove
  • Metile (acetato di)
  • NSC405071
  • Octan metylu
  • WLN: 1VO1
  • 45997_FLUKA
  • ZINC01597766
  • Acetate de methyle [French]
  • Acetic acid, methyl ester
  • CCRIS 5846
  • Devoton
  • EINECS 201-185-2
  • Ethyl ester of monoacetic acid
  • FEMA No. 2676
  • FEMA Number 2676
  • HSDB 95
  • Methyl acetate (natural)
  • Methyl acetate [UN1231] [Flammable liquid]
  • Methyl acetic ester
  • Methylacetaat [Dutch]
  • Methylacetat [German]
  • Methyle (acetate de) [French]
  • Methylester kiseliny octove [Czech]
  • Metile (acetato di) [Italian]
  • NSC 405071
  • Octan metylu [Polish]
  • Tereton
  • UN1231
  • 45998_FLUKA
  • 186325_ALDRICH
  • W267600_ALDRICH
  • 45999_FLUKA
  • W267619_ALDRICH
  • ACETIC ACID,METHYL ESTER
  • InChI=1/C3H6O2/c1-3(4)5-2/h1-2H
  • 296996_ALDRICH
  • NCGC00090940-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.1408 1 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1408 1 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0 0.5
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.1408 1 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Log PNalk = -0.26 Lipophilicity determined as logarithm of the partition coefficient in the alkane/water system ChEMBL. 15857133
Log S = 0.46 Aqueous solubility ChEMBL. 10866370
logP (ADMET) = -0.26 Partition coefficient (logP) (hexane) ChEMBL. 3599019
logP (ADMET) = 0.18 Partition coefficient (logP) ChEMBL. 3882967
logP (ADMET) = 0.18 Partition coefficient (logP) ChEMBL. 3599019
logP (ADMET) = 0.32 Partition coefficient (logP) (carbon tetrachloride) ChEMBL. 3599019
logP (ADMET) = 0.43 Partition coefficient (logP) (ether) ChEMBL. 3599019
logP (ADMET) = 0.53 Partition coefficient (logP) (benzene) ChEMBL. 3599019
logP (ADMET) = 1.16 Partition coefficient (logP) (chloroform) ChEMBL. 3599019
MES (functional) = 3.14 Eye irritation potential accessed using Draize in vivo rabbit eye irritation test ChEMBL. 12672239
Potency (functional) = 0.0708 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

5 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.