| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2047935
Max Phase: Preclinical
Molecular Formula: C12H13FO3
Molecular Weight: 224.23
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ethyl 2-((4-Fluorophenyl)(Hydroxy)Methyl)Acrylate
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C(=O)OCC)C(O)c1ccc(F)cc1
Standard InChI: InChI=1S/C12H13FO3/c1-3-16-12(15)8(2)11(14)9-4-6-10(13)7-5-9/h4-7,11,14H,2-3H2,1H3
Standard InChI Key: XINUPRYDLRIOMC-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Corynebacterium diphtheriae 64 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Klebsiella pneumoniae 43867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus niger 16508 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 224.23 | Molecular Weight (Monoisotopic): 224.0849 | AlogP: 1.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.57 | CX Basic pKa: | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: -0.16 |
References
| 1. Lima-Junior CG, Vasconcellos ML.. (2012) Morita-Baylis-Hillman adducts: biological activities and potentialities to the discovery of new cheaper drugs., 20 (13): [PMID:22632793] [10.1016/j.bmc.2012.04.061] |
Source
Source(1):