| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1765604
Max Phase: Preclinical
Molecular Formula: C23H14F4N4O
Molecular Weight: 438.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
Standard InChI: InChI=1S/C23H14F4N4O/c1-30-12-15(11-29-30)13-2-6-20-17(8-13)22-14(10-28-20)3-7-21(32)31(22)16-4-5-19(24)18(9-16)23(25,26)27/h2-12H,1H3
Standard InChI Key: ZMZBHJVQMHCCEZ-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 |
|---|
Properties
| Molecular Weight: 438.38 | Molecular Weight (Monoisotopic): 438.1104 | AlogP: 5.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.71 | 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: 3.42 | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -1.66 |
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):