| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281874
Max Phase: Preclinical
Molecular Formula: C17H18ClN7O4S
Molecular Weight: 451.90
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)N4CCOCC4)c3)ccc2n1
Standard InChI: InChI=1S/C17H18ClN7O4S/c1-11(26)20-15-10-25-16(21-15)3-2-13(22-25)12-8-14(17(18)19-9-12)23-30(27,28)24-4-6-29-7-5-24/h2-3,8-10,23H,4-7H2,1H3,(H,20,26)
Standard InChI Key: UCXPQJNZIRTUGH-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-alpha subunit 12269 Activities
Serine/threonine-protein kinase AKT 245 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 451.90 | Molecular Weight (Monoisotopic): 451.0830 | AlogP: 1.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.82 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.06 | CX Basic pKa: | CX LogP: 0.27 | CX LogD: 0.27 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -2.11 |
References
| 1. Garrido A, Vera G, Delaye PO, Enguehard-Gueiffier C.. (2021) Imidazo[1,2-b]pyridazine as privileged scaffold in medicinal chemistry: An extensive review., 226 [PMID:34607244] [10.1016/j.ejmech.2021.113867] |
Source
Source(1):