| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3982081
Max Phase: Preclinical
Molecular Formula: C34H43FN8O5
Molecular Weight: 662.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H]1COCCN1c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOC[C@@H]4C)nc4c3C(=O)N(CC)CC(C)(C)O4)cc2F)cn1
Standard InChI: InChI=1S/C34H43FN8O5/c1-6-24-19-47-15-13-43(24)27-11-9-23(17-36-27)37-33(45)38-26-10-8-22(16-25(26)35)29-28-30(48-34(4,5)20-41(7-2)31(28)44)40-32(39-29)42-12-14-46-18-21(42)3/h8-11,16-17,21,24H,6-7,12-15,18-20H2,1-5H3,(H2,37,38,45)/t21-,24-/m0/s1
Standard InChI Key: AWZFBIIUBZDBFI-URXFXBBRSA-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 |
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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: 662.77 | Molecular Weight (Monoisotopic): 662.3340 | AlogP: 4.80 | #Rotatable Bonds: 7 |
| 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: 10.31 | CX Basic pKa: 5.40 | CX LogP: 5.18 | CX LogD: 5.17 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.36 | Np Likeness Score: -1.31 |
References
| 1. (2015) Pyrimidooxazocine derivatives as mTOR-inhibitors, |
Source
Source(1):