| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220667
Max Phase: Preclinical
Molecular Formula: C31H37N7O3S
Molecular Weight: 587.75
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C(=O)N2CCN(c3cccnc3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1
Standard InChI: InChI=1S/C31H37N7O3S/c1-21-19-22(2)29(35-25-10-13-36(14-11-25)26-8-5-4-7-24(26)20-32)23(3)28(21)31(39)38-17-15-37(16-18-38)27-9-6-12-34-30(27)42(33,40)41/h4-9,12,19,25,35H,10-11,13-18H2,1-3H3,(H2,33,40,41)
Standard InChI Key: BMXAXHINKBUJQZ-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: 587.75 | Molecular Weight (Monoisotopic): 587.2679 | AlogP: 3.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 135.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.21 | CX Basic pKa: 4.74 | CX LogP: 3.78 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.45 | Np Likeness Score: -1.39 |
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):