| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5221080
Max Phase: Preclinical
Molecular Formula: C17H21N7O2
Molecular Weight: 355.40
Associated Items:
Representations
Canonical SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1
Standard InChI: InChI=1S/C17H21N7O2/c18-16-19-8-11(9-20-16)14-13-7-12-10-26-6-3-24(12)15(13)22-17(21-14)23-1-4-25-5-2-23/h8-9,12H,1-7,10H2,(H2,18,19,20)/t12-/m1/s1
Standard InChI Key: KDKHUZABTIJMDY-GFCCVEGCSA-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: 355.40 | Molecular Weight (Monoisotopic): 355.1757 | AlogP: 0.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.52 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.55 | CX LogP: 1.16 | CX LogD: 1.16 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: -0.99 |
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):