| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2333366
Max Phase: Preclinical
Molecular Formula: C27H19F3N2O3
Molecular Weight: 476.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3cnc4ccccc4c3)cc2C1
Standard InChI: InChI=1S/C27H19F3N2O3/c28-27(29,30)25(33)17-5-7-18(8-6-17)26(34)32-11-12-35-24-10-9-19(13-22(24)16-32)21-14-20-3-1-2-4-23(20)31-15-21/h1-10,13-15H,11-12,16H2
Standard InChI Key: BRPVOIKSYPEHFJ-UHFFFAOYSA-N
Associated Targets(Human)
PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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Associated Targets(non-human)
Liver (8163 Activities)
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MDCK (10148 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: 476.45 | Molecular Weight (Monoisotopic): 476.1348 | AlogP: 5.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.06 | CX LogP: 5.16 | CX LogD: 5.16 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -1.22 |
References
| 1. Takeuchi CS, Kim BG, Blazey CM, Ma S, Johnson HW, Anand NK, Arcalas A, Baik TG, Buhr CA, Cannoy J, Epshteyn S, Joshi A, Lara K, Lee MS, Wang L, Leahy JW, Nuss JM, Aay N, Aoyama R, Foster P, Lee J, Lehoux I, Munagala N, Plonowski A, Rajan S, Woolfrey J, Yamaguchi K, Lamb P, Miller N.. (2013) Discovery of a novel class of highly potent, selective, ATP-competitive, and orally bioavailable inhibitors of the mammalian target of rapamycin (mTOR)., 56 (6): [PMID:23394126] [10.1021/jm3007933] |
| 2. Xu T, Sun D, Chen Y, Chen Y, Ouyang L.. (2020) Targeting mTOR for fighting diseases: A revisited review of mTOR inhibitors., 199 [PMID:32416459] [10.1016/j.ejmech.2020.112391] |
Source
Source(1):