| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1765616
Max Phase: Preclinical
Molecular Formula: C27H15ClFN3O
Molecular Weight: 451.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(Cl)c1
Standard InChI: InChI=1S/C27H15ClFN3O/c28-22-13-20(7-8-23(22)29)32-26(33)10-6-18-14-31-25-9-5-16(12-21(25)27(18)32)19-11-17-3-1-2-4-24(17)30-15-19/h1-15H
Standard InChI Key: IQGMJYILEXBILT-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 |
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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: 451.89 | Molecular Weight (Monoisotopic): 451.0888 | AlogP: 6.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.14 | CX LogP: 5.83 | CX LogD: 5.83 |
| Aromatic Rings: 6 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -1.29 |
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):