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ID: ALA5201399
Max Phase: Preclinical
Molecular Formula: C21H23N3O3
Molecular Weight: 365.43
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(C)Nc2ccccc2)c2oc(N3CCOCC3)nc(=O)c2c1
Standard InChI: InChI=1S/C21H23N3O3/c1-14-12-17(15(2)22-16-6-4-3-5-7-16)19-18(13-14)20(25)23-21(27-19)24-8-10-26-11-9-24/h3-7,12-13,15,22H,8-11H2,1-2H3
Standard InChI Key: RRFODDKYXQQXIW-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-beta subunit 4044 Activities
PI3-kinase p110-delta subunit 6699 Activities
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PI3-kinase p110-alpha subunit 12269 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: 365.43 | Molecular Weight (Monoisotopic): 365.1739 | AlogP: 3.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.74 | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -1.21 |
References
| 1. Mohammed EUR, Porter ZJ, Jennings IG, Al-Rawi JMA, Thompson PE, Angove MJ.. (2022) Synthesis and biological evaluation of 4H-benzo[e][1,3]oxazin-4-ones analogues of TGX-221 as inhibitors of PI3Kβ., 69 [PMID:35752141] [10.1016/j.bmc.2022.116832] |
Source
Source(1):