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ID: ALA3797834
Max Phase: Preclinical
Molecular Formula: C17H17N7O2
Molecular Weight: 351.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2cc(-c3nn(CC4CCCO4)c4ncnc(N)c34)ccc2o1
Standard InChI: InChI=1S/C17H17N7O2/c18-15-13-14(9-3-4-12-11(6-9)22-17(19)26-12)23-24(16(13)21-8-20-15)7-10-2-1-5-25-10/h3-4,6,8,10H,1-2,5,7H2,(H2,19,22)(H2,18,20,21)
Standard InChI Key: NIIYHUNRXQLMBG-UHFFFAOYSA-N
Associated Targets(Human)
MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
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PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)
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PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
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PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
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DDR1 Tchem Epithelial discoidin domain-containing receptor 1 (1050 Activities)
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PRKDC Tchem DNA-dependent protein kinase (1929 Activities)
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MCF7 (126967 Activities)
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MDA-MB-231 (73002 Activities)
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U-87 MG (3946 Activities)
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T98 (33 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: 351.37 | Molecular Weight (Monoisotopic): 351.1444 | AlogP: 1.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 130.90 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.86 | CX Basic pKa: 3.70 | CX LogP: 1.28 | CX LogD: 1.28 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -0.88 |
References
| 1. Fraser C, Carragher NO, Unciti-Broceta A. (2016) eCF309: a potent, selective and cell-permeable mTOR inhibitor, 7 (3): [10.1039/C5MD00493D] |
| 2. Valero T, Baillache DJ, Fraser C, Myers SH, Unciti-Broceta A.. (2020) Pyrazolopyrimide library screening in glioma cells discovers highly potent antiproliferative leads that target the PI3K/mTOR pathway., 28 (1): [PMID:31787462] [10.1016/j.bmc.2019.115215] |
Source
Source(1):