| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220606
Max Phase: Preclinical
Molecular Formula: C27H32N6O3
Molecular Weight: 488.59
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCO[C@@H]5CCC[C@@H]54)nc3n2)c1
Standard InChI: InChI=1S/C27H32N6O3/c1-17-16-35-13-11-32(17)25-20-9-10-21(18-5-3-6-19(15-18)26(34)28-2)29-24(20)30-27(31-25)33-12-14-36-23-8-4-7-22(23)33/h3,5-6,9-10,15,17,22-23H,4,7-8,11-14,16H2,1-2H3,(H,28,34)/t17-,22-,23+/m0/s1
Standard InChI Key: YCXYINFZTDDUSW-PDIWNELESA-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: 488.59 | Molecular Weight (Monoisotopic): 488.2536 | AlogP: 3.03 | #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: 2.00 | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.60 | Np Likeness Score: -0.91 |
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):