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ID: ALA3800138
Max Phase: Preclinical
Molecular Formula: C16H17N7O3
Molecular Weight: 355.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC
Standard InChI: InChI=1S/C16H17N7O3/c1-24-11(25-2)6-23-15-12(14(17)19-7-20-15)13(22-23)8-3-4-10-9(5-8)21-16(18)26-10/h3-5,7,11H,6H2,1-2H3,(H2,18,21)(H2,17,19,20)
Standard InChI Key: VEXIODYWKRBZER-UHFFFAOYSA-N
Associated Targets(Human)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
BLK Tchem Tyrosine-protein kinase BLK (2498 Activities)
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FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
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KIT Tclin Stem cell growth factor receptor (10667 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)
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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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MCF7 (126967 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: 355.36 | Molecular Weight (Monoisotopic): 355.1393 | AlogP: 1.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 140.13 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.86 | CX Basic pKa: 3.62 | CX LogP: 1.10 | CX LogD: 1.10 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -0.83 |
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):