ID: ALA9019
Max Phase: Preclinical
Molecular Formula: C4H6O2
Molecular Weight: 86.09
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Acrylic Acid Methyl Ester
Synonyms from Alternative Forms(1):
Canonical SMILES: C=CC(=O)OC
Standard InChI: InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3
Standard InChI Key: BAPJBEWLBFYGME-UHFFFAOYSA-N
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 86.09 | Molecular Weight (Monoisotopic): 86.0368 | AlogP: 0.35 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.91 | CX LogD: 0.91 |
| Aromatic Rings: 0 | Heavy Atoms: 6 | QED Weighted: 0.34 | Np Likeness Score: 0.93 |
| 1. Vadnere MK, Maggiora L, Mertes MP.. (1986) Thiol addition to quinones: model reactions for the inactivation of thymidylate synthase by 5-p-benzoquinonyl-2'-deoxyuridine 5'-phosphate., 29 (9): [PMID:3746818] [10.1021/jm00159a025] |
| 2. PubChem BioAssay data set, |
| 3. Gershon H, Shanks L, Gawiak DE.. (1976) Antifungal activity of 4-substituted crotonic acid esters., 19 (8): [PMID:787525] [10.1021/jm00230a019] |
| 4. Jackson PA, Widen JC, Harki DA, Brummond KM.. (2017) Covalent Modifiers: A Chemical Perspective on the Reactivity of α,β-Unsaturated Carbonyls with Thiols via Hetero-Michael Addition Reactions., 60 (3): [PMID:27996267] [10.1021/acs.jmedchem.6b00788] |
Source(2):
