| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3940347
Max Phase: Preclinical
Molecular Formula: C27H33FN6O4
Molecular Weight: 524.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)NC4CC4)c(F)c3)c2C1=O
Standard InChI: InChI=1S/C27H33FN6O4/c1-4-33-14-27(2,3)38-23-21(24(33)35)22(31-25(32-23)34-17-8-9-18(34)13-37-12-17)15-5-10-20(19(28)11-15)30-26(36)29-16-6-7-16/h5,10-11,16-18H,4,6-9,12-14H2,1-3H3,(H2,29,30,36)
Standard InChI Key: JUZWAYFMLNXZNF-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: 524.60 | Molecular Weight (Monoisotopic): 524.2547 | AlogP: 3.57 | #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: 11.37 | CX Basic pKa: 3.96 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.62 | Np Likeness Score: -1.00 |
References
| 1. (2015) Pyrimidooxazocine derivatives as mTOR-inhibitors, |
Source
Source(1):