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ID: ALA4556946
Max Phase: Preclinical
Molecular Formula: C20H22O4
Molecular Weight: 326.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CCC(C(=O)c1ccc(OC)cc1OC)C2
Standard InChI: InChI=1S/C20H22O4/c1-22-16-7-6-13-10-15(5-4-14(13)11-16)20(21)18-9-8-17(23-2)12-19(18)24-3/h6-9,11-12,15H,4-5,10H2,1-3H3
Standard InChI Key: XAYRCUVJDOKEFS-UHFFFAOYSA-N
Associated Targets(Human)
NOTCH1 Tchem Neurogenic locus notch homolog protein 1 (161 Activities)
KOPTK1 (43 Activities)
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Jurkat (10389 Activities)
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HaCaT (4069 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 326.39 | Molecular Weight (Monoisotopic): 326.1518 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -0.15 |
References
| 1. Quaglio D, Zhdanovskaya N, Tobajas G, Cuartas V, Balducci S, Christodoulou MS, Fabrizi G, Gargantilla M, Priego EM, Carmona Pestaña Á, Passarella D, Screpanti I, Botta B, Palermo R, Mori M, Ghirga F, Pérez-Pérez MJ.. (2019) Chalcones and Chalcone-mimetic Derivatives as Notch Inhibitors in a Model of T-cell Acute Lymphoblastic Leukemia., 10 (4): [PMID:30996810] [10.1021/acsmedchemlett.8b00608] |
Source
Source(1):