| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3961960
Max Phase: Preclinical
Molecular Formula: C33H40N8O5
Molecular Weight: 628.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)cn4)cc3)c2C1=O
Standard InChI: InChI=1S/C33H40N8O5/c1-4-39-20-33(2,3)46-29-27(30(39)42)28(37-31(38-29)41-18-24-10-11-25(19-41)45-24)21-5-7-22(8-6-21)35-32(43)36-26-12-9-23(17-34-26)40-13-15-44-16-14-40/h5-9,12,17,24-25H,4,10-11,13-16,18-20H2,1-3H3,(H2,34,35,36,43)
Standard InChI Key: GHKJTYCDACNWAN-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase mTOR 13850 Activities
PI3-kinase p85-alpha subunit 279 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: Small molecule | 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: 628.73 | Molecular Weight (Monoisotopic): 628.3122 | AlogP: 4.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.28 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.17 | CX Basic pKa: 4.36 | CX LogP: 4.21 | CX LogD: 4.20 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.41 | Np Likeness Score: -0.93 |
References
| 1. (2015) Pyrimidooxazocine derivatives as mTOR-inhibitors, |
Source
Source(1):