| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281174
Max Phase: Preclinical
Molecular Formula: C20H16ClN9OS
Molecular Weight: 465.93
Associated Items:
Representations
Canonical SMILES: Cn1nccc1-n1c([C@@H]2CSCN2c2ncnc(N)c2C#N)nc2cccc(Cl)c2c1=O
Standard InChI: InChI=1S/C20H16ClN9OS/c1-28-15(5-6-26-28)30-19(27-13-4-2-3-12(21)16(13)20(30)31)14-8-32-10-29(14)18-11(7-22)17(23)24-9-25-18/h2-6,9,14H,8,10H2,1H3,(H2,23,24,25)/t14-/m0/s1
Standard InChI Key: ODXCALFCFKOJLD-AWEZNQCLSA-N
Associated Targets(Human)
PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
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PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
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Associated Targets(non-human)
Pik3c3 Phosphatidylinositol 3-kinase catalytic subunit type 3 (4 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 465.93 | Molecular Weight (Monoisotopic): 465.0887 | AlogP: 2.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 131.54 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.43 | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -1.42 |
References
| 1. Plescia F, Maggio B, Daidone G, Raffa D.. (2021) 4-(3H)-quinazolinones N-3 substituted with a five membered heterocycle: A promising scaffold towards bioactive molecules., 213 [PMID:33309162] [10.1016/j.ejmech.2020.113070] |
Source
Source(1):