| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220604
Max Phase: Preclinical
Molecular Formula: C28H31ClN6O
Molecular Weight: 503.05
Associated Items:
Representations
Canonical SMILES: Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3Cl)CC2)c1C#N
Standard InChI: InChI=1S/C28H31ClN6O/c1-31-26(28(36)35-17-15-33(16-18-35)23-7-3-2-4-8-23)19-22(27(31)20-30)21-32-11-13-34(14-12-32)25-10-6-5-9-24(25)29/h2-10,19H,11-18,21H2,1H3
Standard InChI Key: YBVDOWOAPVPVJA-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: 503.05 | Molecular Weight (Monoisotopic): 502.2248 | AlogP: 3.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.75 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.14 | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.53 | Np Likeness Score: -1.63 |
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):