| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219753
Max Phase: Preclinical
Molecular Formula: C30H35N7O
Molecular Weight: 509.66
Associated Items:
Representations
Canonical SMILES: Cc1c(CN2C3CCC2CN(c2ccccc2C#N)C3)cc(C(=O)N2CCN(c3ccccn3)CC2)n1C
Standard InChI: InChI=1S/C30H35N7O/c1-22-24(19-37-25-10-11-26(37)21-36(20-25)27-8-4-3-7-23(27)18-31)17-28(33(22)2)30(38)35-15-13-34(14-16-35)29-9-5-6-12-32-29/h3-9,12,17,25-26H,10-11,13-16,19-21H2,1-2H3
Standard InChI Key: DVKYZVMXIFFGCQ-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: 509.66 | Molecular Weight (Monoisotopic): 509.2903 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.64 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.45 | CX LogP: 3.87 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.53 | Np Likeness Score: -1.64 |
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):