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ID: ALA5272007
Max Phase: Preclinical
Molecular Formula: C19H15ClN8
Molecular Weight: 390.84
Associated Items:
Representations
Canonical SMILES: CC(Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1
Standard InChI: InChI=1S/C19H15ClN8/c1-11(26-19-14(8-21)18(22)24-10-25-19)13-7-16-23-9-15(20)28(16)27-17(13)12-5-3-2-4-6-12/h2-7,9-11H,1H3,(H3,22,24,25,26)
Standard InChI Key: WKDBRCUUDXLTIM-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-alpha subunit 12269 Activities
PI3-kinase p110-beta subunit 4044 Activities
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PI3-kinase p110-delta subunit 6699 Activities
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PI3-kinase p110-gamma subunit 5411 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: 390.84 | Molecular Weight (Monoisotopic): 390.1108 | AlogP: 3.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.81 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.88 | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.46 |
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):