| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5221046
Max Phase: Preclinical
Molecular Formula: C30H33N9O
Molecular Weight: 535.66
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C(=O)N2CCN(c3cncc4cn[nH]c34)CC2)nc1NC1CCN(c2ccccc2C#N)CC1
Standard InChI: InChI=1S/C30H33N9O/c1-20-15-21(2)29(34-24-7-9-37(10-8-24)25-6-4-3-5-22(25)16-31)35-27(20)30(40)39-13-11-38(12-14-39)26-19-32-17-23-18-33-36-28(23)26/h3-6,15,17-19,24H,7-14H2,1-2H3,(H,33,36)(H,34,35)
Standard InChI Key: YLDJDXDYJDCIEK-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: 535.66 | Molecular Weight (Monoisotopic): 535.2808 | AlogP: 3.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 117.07 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.64 | CX Basic pKa: 6.01 | CX LogP: 3.15 | CX LogD: 3.13 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.40 | Np Likeness Score: -1.53 |
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):