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ID: ALA5177612
Max Phase: Preclinical
Molecular Formula: C16H16F3N7O3
Molecular Weight: 411.34
Associated Items:
Representations
Canonical SMILES: Nc1ncc(-c2cc(N3CCOC3=O)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
Standard InChI: InChI=1S/C16H16F3N7O3/c17-16(18,19)12-9(8-21-13(20)24-12)10-7-11(26-3-6-29-15(26)27)23-14(22-10)25-1-4-28-5-2-25/h7-8H,1-6H2,(H2,20,21,24)
Standard InChI Key: TZFXOFYWNLCGEL-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase mTOR 13850 Activities
Associated Targets(non-human)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 37 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 66 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: 411.34 | Molecular Weight (Monoisotopic): 411.1267 | AlogP: 1.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.17 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.80 | Np Likeness Score: -1.71 |
References
| 1. Fairhurst RA, Furet P, Imbach-Weese P, Stauffer F, Rueeger H, McCarthy C, Ripoche S, Oswald S, Arnaud B, Jary A, Maira M, Schnell C, Guthy DA, Wartmann M, Kiffe M, Desrayaud S, Blasco F, Widmer T, Seiler F, Gutmann S, Knapp M, Caravatti G.. (2022) Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor., 65 (12.0): [PMID:35500094] [10.1021/acs.jmedchem.2c00267] |
Source
Source(1):