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ID: ALA4072637
Max Phase: Preclinical
Molecular Formula: C17H17N9O
Molecular Weight: 363.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2N)n(C)n1
Standard InChI: InChI=1S/C17H17N9O/c1-9-12(10-8-20-11-6-4-5-7-26(10)11)22-13(14(18)21-9)16-23-15(17(27)19-2)24-25(16)3/h4-8H,1-3H3,(H2,18,21)(H,19,27)
Standard InChI Key: KNRONZUHGXIQLA-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-beta subunit 4044 Activities
PI3-kinase p110-alpha subunit 12269 Activities
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MCF7 126967 Activities
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PI3-kinase p110-gamma subunit 5411 Activities
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PI3-kinase p110-delta subunit 6699 Activities
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Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha 1501 Activities
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PI4-kinase beta subunit 1593 Activities
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Phosphoinositide 3-kinase regulatory subunit 4 4 Activities
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Vacuolar protein sorting-associated protein 35 4 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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Choline kinase alpha 330 Activities
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Choline/ethanolamine kinase 45 Activities
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Diacylglycerol kinase beta 2 Activities
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Diacylglycerol kinase gamma 4 Activities
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Diacylglycerol kinase zeta 13 Activities
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PI3-kinase p85-alpha subunit 279 Activities
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Sphingosine kinase 1 1990 Activities
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PI3-kinase p85-beta subunit 3 Activities
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Sphingosine kinase 2 1579 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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Rattus norvegicus 775804 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
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Mechanisms of Action
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Properties
| Molecular Weight: 363.39 | Molecular Weight (Monoisotopic): 363.1556 | AlogP: 0.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 128.91 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.71 | CX Basic pKa: 5.28 | CX LogP: 0.29 | CX LogD: 0.29 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.52 |
References
| 1. Barlaam B, Cosulich S, Fitzek M, Germain H, Green S, Hanson LL, Harris CS, Hancox U, Hudson K, Lambert-van der Brempt C, Lamorlette M, Magnien F, Ouvry G, Page K, Ruston L, Ward L, Delouvrié B.. (2017) Discovery of a novel aminopyrazine series as selective PI3Kα inhibitors., 27 (13): [PMID:28526367] [10.1016/j.bmcl.2017.05.028] |
Source
Source(1):