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ID: ALA2047932
Max Phase: Preclinical
Molecular Formula: C10H8ClNO
Molecular Weight: 193.63
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-((4-Chlorophenyl)(Hydroxy)Methyl)Acrylonitrile
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C#N)C(O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C10H8ClNO/c1-7(6-12)10(13)8-2-4-9(11)5-3-8/h2-5,10,13H,1H2
Standard InChI Key: JYCZGEVNRFSAQJ-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
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Mechanisms of Action
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Properties
| Molecular Weight: 193.63 | Molecular Weight (Monoisotopic): 193.0294 | AlogP: 2.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.02 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.25 | CX Basic pKa: | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.73 | Np Likeness Score: -0.34 |
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):