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ID: ALA2348863
Max Phase: Preclinical
Molecular Formula: C19H23N5O3
Molecular Weight: 369.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCOCC4)c3n2)cn1
Standard InChI: InChI=1S/C19H23N5O3/c1-19(2,26)15-4-3-13(9-20-15)14-10-21-16-17(22-14)24(18(25)23-16)11-12-5-7-27-8-6-12/h3-4,9-10,12,26H,5-8,11H2,1-2H3,(H,21,23,25)
Standard InChI Key: WVFYKPHMSAZPQO-UHFFFAOYSA-N
Associated Targets(Human)
PC-3 62116 Activities
mTORC1 330 Activities
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PI3-kinase p110-alpha subunit 12269 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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mTORC2 162 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: 369.43 | Molecular Weight (Monoisotopic): 369.1801 | AlogP: 1.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.12 | CX Basic pKa: 3.58 | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -0.93 |
References
| 1. Mortensen DS, Sapienza J, Lee BG, Perrin-Ninkovic SM, Harris R, Shevlin G, Parnes JS, Whitefield B, Hickman M, Khambatta G, Bisonette RR, Peng S, Gamez JC, Leisten J, Narla RK, Fultz KE, Sankar S.. (2013) Use of core modification in the discovery of CC214-2, an orally available, selective inhibitor of mTOR kinase., 23 (6): [PMID:23414803] [10.1016/j.bmcl.2013.01.110] |
| 2. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K.. (2022) Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021)., 238 [PMID:35688004] [10.1016/j.ejmech.2022.114498] |
Source
Source(1):