| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219663
Max Phase: Preclinical
Molecular Formula: C31H35FN6O2
Molecular Weight: 542.66
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1
Standard InChI: InChI=1S/C31H35FN6O2/c1-21-16-22(2)28(35-24-9-12-36(13-10-24)29-8-4-3-6-23(29)18-33)17-26(21)31(40)37-14-15-38(25(19-37)20-39)30-27(32)7-5-11-34-30/h3-8,11,16-17,24-25,35,39H,9-10,12-15,19-20H2,1-2H3/t25-/m0/s1
Standard InChI Key: IEEJBCKDNGRROT-VWLOTQADSA-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: 542.66 | Molecular Weight (Monoisotopic): 542.2806 | AlogP: 4.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.78 | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.48 | Np Likeness Score: -1.65 |
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):