| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1765614
Max Phase: Preclinical
Molecular Formula: C23H16FN5O
Molecular Weight: 397.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)ccc1F
Standard InChI: InChI=1S/C23H16FN5O/c1-13-8-17(4-5-19(13)24)29-21(30)7-3-15-10-26-20-6-2-14(9-18(20)22(15)29)16-11-27-23(25)28-12-16/h2-12H,1H3,(H2,25,27,28)
Standard InChI Key: MNCPYNULVVMREA-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 |
|---|
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: 397.41 | Molecular Weight (Monoisotopic): 397.1339 | AlogP: 4.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.61 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.20 |
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):