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ID: ALA4847762
Max Phase: Preclinical
Molecular Formula: C20H22F2N4O3
Molecular Weight: 404.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
Standard InChI: InChI=1S/C20H22F2N4O3/c1-10(2)17-13-9-23-19(24-11-7-14(21)16(27)15(22)8-11)25-18(13)26(20(28)29-17)12-5-3-4-6-12/h7-10,12,17,27H,3-6H2,1-2H3,(H,23,24,25)
Standard InChI Key: AKIWNIFILVQHOB-UHFFFAOYSA-N
Associated Targets(Human)
RPS6KA6 Tchem Ribosomal protein S6 kinase alpha 6 (2027 Activities)
RPS6KA1 Tchem Ribosomal protein S6 kinase alpha 1 (2796 Activities)
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RPS6KA3 Tchem Ribosomal protein S6 kinase alpha 3 (4284 Activities)
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RPS6KA2 Tchem Ribosomal protein S6 kinase alpha 2 (2184 Activities)
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TE-10 (149 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: 404.42 | Molecular Weight (Monoisotopic): 404.1660 | AlogP: 4.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.28 | CX Basic pKa: 1.59 | CX LogP: 4.88 | CX LogD: 4.82 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -0.58 |
References
| 1. Yuan Y, Xu J, Jiang L, Yu K, Ge Y, Li M, He H, Niu Q, Shi X, Fan L, Chen Z, Zhao Z, Li S, Xu Y, Wang Z, Li H.. (2021) Discovery, Optimization, and Structure-Activity Relationship Study of Novel and Potent RSK4 Inhibitors as Promising Agents for the Treatment of Esophageal Squamous Cell Carcinoma., 64 (18.0): [PMID:34496560] [10.1021/acs.jmedchem.1c00969] |
Source
Source(1):