| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220716
Max Phase: Preclinical
Molecular Formula: C29H31N7O
Molecular Weight: 493.62
Associated Items:
Representations
Canonical SMILES: Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3C#N)CC2)c1C#N
Standard InChI: InChI=1S/C29H31N7O/c1-32-27(29(37)36-17-15-34(16-18-36)25-8-3-2-4-9-25)19-24(28(32)21-31)22-33-11-13-35(14-12-33)26-10-6-5-7-23(26)20-30/h2-10,19H,11-18,22H2,1H3
Standard InChI Key: YKMDFLBFXDXLSC-UHFFFAOYSA-N
Associated Targets(Human)
mTORC1 330 Activities
mTORC2 162 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: | 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: 493.62 | Molecular Weight (Monoisotopic): 493.2590 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.54 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.43 | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.54 | Np Likeness Score: -1.50 |
References
| 1. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K.. (2022) Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021)., 238 [PMID:35688004] [10.1016/j.ejmech.2022.114498] |
Source
Source(1):