| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220752
Max Phase: Preclinical
Molecular Formula: C28H28N6O3
Molecular Weight: 496.57
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOc5ccccc54)nc3n2)c1
Standard InChI: InChI=1S/C28H28N6O3/c1-18-17-36-14-12-33(18)26-21-10-11-22(19-6-5-7-20(16-19)27(35)29-2)30-25(21)31-28(32-26)34-13-15-37-24-9-4-3-8-23(24)34/h3-11,16,18H,12-15,17H2,1-2H3,(H,29,35)/t18-/m0/s1
Standard InChI Key: YBQZFRVXNIAXTF-SFHVURJKSA-N
Associated Targets(Human)
mTORC1 330 Activities
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: 496.57 | Molecular Weight (Monoisotopic): 496.2223 | AlogP: 3.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.46 | Np Likeness Score: -1.26 |
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):