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ID: ALA5268567
Max Phase: Preclinical
Molecular Formula: C23H29FN6O
Molecular Weight: 424.52
Associated Items:
Representations
Canonical SMILES: Cc1nc2c(N)cc(N3CCOCC3)nn2c1Cc1cccc(F)c1C1CCNCC1
Standard InChI: InChI=1S/C23H29FN6O/c1-15-20(13-17-3-2-4-18(24)22(17)16-5-7-26-8-6-16)30-23(27-15)19(25)14-21(28-30)29-9-11-31-12-10-29/h2-4,14,16,26H,5-13,25H2,1H3
Standard InChI Key: QIDVCXQDTQASFN-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: 424.52 | Molecular Weight (Monoisotopic): 424.2387 | AlogP: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.71 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.98 | CX LogP: 2.54 | CX LogD: 0.05 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -1.23 |
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):