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ID: ALA1927391
Max Phase: Preclinical
Molecular Formula: C13H11NO2
Molecular Weight: 213.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(C(=O)/C=C/c2ccco2)cc1
Standard InChI: InChI=1S/C13H11NO2/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H,14H2/b8-7+
Standard InChI Key: RAJXSKUOVLPIKF-BQYQJAHWSA-N
Associated Targets(Human)
MGC-803 (6426 Activities)
HepG2 (196354 Activities)
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SK-N-SH (1499 Activities)
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HCT-116 (91556 Activities)
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DLD-1 (17511 Activities)
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HT-29 (80576 Activities)
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FHC (113 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 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: 213.24 | Molecular Weight (Monoisotopic): 213.0790 | AlogP: 2.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.93 | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.48 | Np Likeness Score: -0.57 |
References
| 1. Abuo-Rahma Gel-D, Abdel-Aziz M, Mourad MA, Farag HH.. (2012) Synthesis, anti-inflammatory activity and ulcerogenic liability of novel nitric oxide donating/chalcone hybrids., 20 (1): [PMID:22137931] [10.1016/j.bmc.2011.11.012] |
| 2. (2016) 7 (8): [10.1039/C6MD00169F] |
| 3. Chitre S, Ray AM, Stevens M, Doud EH, Liechty H, Washburn A, Tepper K, Sivinski J, O'Hagan HM, Georgiadis MM, Chapman E, Johnson SM.. (2022) Bis-aryl-α,β-unsaturated ketone (ABK) chaperonin inhibitors exhibit selective cytotoxicity to colorectal cancer cells that correlates with levels of aberrant HSP60 in the cytosol., 75 [PMID:36356534] [10.1016/j.bmc.2022.117072] |
Source
Source(1):