| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5221036
Max Phase: Preclinical
Molecular Formula: C29H36FN7O2
Molecular Weight: 533.65
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@H](CO)C2)c(C)c1NC1CCN(c2cccnn2)CC1
Standard InChI: InChI=1S/C29H36FN7O2/c1-19-15-20(2)28(33-23-8-11-35(12-9-23)26-5-4-10-32-34-26)21(3)27(19)29(39)36-13-14-37(24(17-36)18-38)25-7-6-22(30)16-31-25/h4-7,10,15-16,23-24,33,38H,8-9,11-14,17-18H2,1-3H3/t24-/m0/s1
Standard InChI Key: YTQAUCZNPTYTRY-DEOSSOPVSA-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: 533.65 | Molecular Weight (Monoisotopic): 533.2915 | AlogP: 3.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.72 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.85 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.50 | Np Likeness Score: -1.61 |
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):