| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3975621
Max Phase: Preclinical
Molecular Formula: C26H33FN6O4
Molecular Weight: 512.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)Nc1ccc(-c2nc(N3C4CCC3COC4)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1F
Standard InChI: InChI=1S/C26H33FN6O4/c1-5-28-25(35)29-19-10-7-15(11-18(19)27)21-20-22(37-26(3,4)14-32(6-2)23(20)34)31-24(30-21)33-16-8-9-17(33)13-36-12-16/h7,10-11,16-17H,5-6,8-9,12-14H2,1-4H3,(H2,28,29,35)
Standard InChI Key: PCPNEJCAURTXRY-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: 512.59 | Molecular Weight (Monoisotopic): 512.2547 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.39 | CX Basic pKa: 3.96 | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.63 | Np Likeness Score: -1.01 |
References
| 1. (2015) Pyrimidooxazocine derivatives as mTOR-inhibitors, |
Source
Source(1):