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ID: ALA2047940
Max Phase: Preclinical
Molecular Formula: C12H13NO5
Molecular Weight: 251.24
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ethyl 2-(Hydroxy(3-Nitrophenyl)Methyl)Acrylate
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C(=O)OCC)C(O)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C12H13NO5/c1-3-18-12(15)8(2)11(14)9-5-4-6-10(7-9)13(16)17/h4-7,11,14H,2-3H2,1H3
Standard InChI Key: LYWCTQNSDPYAEM-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Corynebacterium diphtheriae 64 Activities
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Klebsiella pneumoniae 43867 Activities
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Escherichia coli 133304 Activities
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Aspergillus niger 16508 Activities
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Candida albicans 78123 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 251.24 | Molecular Weight (Monoisotopic): 251.0794 | AlogP: 1.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.32 | CX Basic pKa: | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.37 | Np Likeness Score: -0.44 |
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):