| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1765612
Max Phase: Preclinical
Molecular Formula: C25H18FN3O2
Molecular Weight: 411.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C)c5)c4c3c2)cn1
Standard InChI: InChI=1S/C25H18FN3O2/c1-15-11-19(6-7-21(15)26)29-24(30)10-5-18-14-27-22-8-3-16(12-20(22)25(18)29)17-4-9-23(31-2)28-13-17/h3-14H,1-2H3
Standard InChI Key: GBKDNZZWYQFHND-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-alpha subunit 12269 Activities
Associated Targets(non-human)
Serine/threonine-protein kinase mTOR 114 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 411.44 | Molecular Weight (Monoisotopic): 411.1383 | AlogP: 5.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.49 | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -1.44 |
References
| 1. Liu Q, Wang J, Kang SA, Thoreen CC, Hur W, Ahmed T, Sabatini DM, Gray NS.. (2011) Discovery of 9-(6-aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one (Torin2) as a potent, selective, and orally available mammalian target of rapamycin (mTOR) inhibitor for treatment of cancer., 54 (5): [PMID:21322566] [10.1021/jm101520v] |
Source
Source(1):