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ID: ALA5282271
Max Phase: Preclinical
Molecular Formula: C21H18F3N5O2
Molecular Weight: 429.40
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cc1OC
Standard InChI: InChI=1S/C21H18F3N5O2/c1-11-19(13-8-14(21(22,23)24)20(25)26-10-13)29-18(27-11)7-5-15(28-29)12-4-6-16(30-2)17(9-12)31-3/h4-10H,1-3H3,(H2,25,26)
Standard InChI Key: ZMTTVTGSKOFZGH-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: 429.40 | Molecular Weight (Monoisotopic): 429.1413 | AlogP: 4.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.00 | CX LogP: 3.50 | CX LogD: 3.49 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.06 |
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):