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ID: ALA3799831
Max Phase: Preclinical
Molecular Formula: C25H26FN3O5
Molecular Weight: 467.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1cc(CN2CCOc3c(F)cccc32)c2oc(N3CCOCC3)cc(=O)c2c1
Standard InChI: InChI=1S/C25H26FN3O5/c1-27(2)25(31)16-12-17(15-29-8-11-33-24-19(26)4-3-5-20(24)29)23-18(13-16)21(30)14-22(34-23)28-6-9-32-10-7-28/h3-5,12-14H,6-11,15H2,1-2H3
Standard InChI Key: ZCBWPTBPKMKOLE-UHFFFAOYSA-N
Associated Targets(Human)
PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)
PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
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PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
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PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
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Hepatocyte (2737 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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PRKDC Tchem DNA-dependent protein kinase (1929 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Canis familiaris (36305 Activities)
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Hepatocyte (1455 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 467.50 | Molecular Weight (Monoisotopic): 467.1856 | AlogP: 2.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.46 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.58 | Np Likeness Score: -0.97 |
References
| 1. Barlaam B, Cosulich S, Degorce S, Fitzek M, Green S, Hancox U, Lambert-van der Brempt C, Lohmann JJ, Maudet M, Morgentin R, Péru A, Plé P, Saleh T, Ward L, Warin N.. (2016) Discovery of a series of 8-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-morpholino-4-oxo-chromene-6-carboxamides as PI3Kβ/δ inhibitors for the treatment of PTEN-deficient tumours., 26 (9): [PMID:26996374] [10.1016/j.bmcl.2016.03.034] |
Source
Source(1):