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ID: ALA1834568
Max Phase: Preclinical
Molecular Formula: C22H23NO5
Molecular Weight: 381.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(/C=C/C(=O)c2cn(C)c3ccc(OC)cc23)c(OC)c1
Standard InChI: InChI=1S/C22H23NO5/c1-23-13-18(17-10-14(25-2)6-8-19(17)23)20(24)9-7-16-21(27-4)11-15(26-3)12-22(16)28-5/h6-13H,1-5H3/b9-7+
Standard InChI Key: CUQAZBULPWCWPQ-VQHVLOKHSA-N
Associated Targets(Human)
RT-112 346 Activities
ATP-binding cassette sub-family G member 2 4927 Activities
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P-glycoprotein 1 14716 Activities
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Multidrug resistance-associated protein 1 2587 Activities
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HEK293 82097 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: 381.43 | Molecular Weight (Monoisotopic): 381.1576 | AlogP: 4.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -0.15 |
References
| 1. Martel-Frachet V, Kadri M, Boumendjel A, Ronot X.. (2011) Structural requirement of arylindolylpropenones as anti-bladder carcinoma cells agents., 19 (20): [PMID:21908193] [10.1016/j.bmc.2011.08.015] |
| 2. Valdameri G, Gauthier C, Terreux R, Kachadourian R, Day BJ, Winnischofer SM, Rocha ME, Frachet V, Ronot X, Di Pietro A, Boumendjel A.. (2012) Investigation of chalcones as selective inhibitors of the breast cancer resistance protein: critical role of methoxylation in both inhibition potency and cytotoxicity., 55 (7): [PMID:22449016] [10.1021/jm2016528] |
Source
Source(1):