| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279820
Max Phase: Preclinical
Molecular Formula: C20H14ClN7OS2
Molecular Weight: 467.97
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N)ncnc1N1CSC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1cccs1
Standard InChI: InChI=1S/C20H14ClN7OS2/c21-12-3-1-4-13-16(12)20(29)28(15-5-2-6-31-15)19(26-13)14-8-30-10-27(14)18-11(7-22)17(23)24-9-25-18/h1-6,9,14H,8,10H2,(H2,23,24,25)/t14-/m0/s1
Standard InChI Key: ZGWOQMKRSVYPJK-AWEZNQCLSA-N
Associated Targets(Human)
PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Pik3c3 Phosphatidylinositol 3-kinase catalytic subunit type 3 (4 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 467.97 | Molecular Weight (Monoisotopic): 467.0390 | AlogP: 3.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.72 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.42 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.39 |
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):