| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268290
Max Phase: Preclinical
Molecular Formula: C28H37F2N11O4
Molecular Weight: 629.67
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCC(C(=O)N(C)CC(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1
Standard InChI: InChI=1S/C28H37F2N11O4/c1-3-20(42)38-6-4-18(5-7-38)25(44)37(2)17-21(43)39-8-10-40(11-9-39)27-34-24(19-16-32-26(31)33-22(19)23(29)30)35-28(36-27)41-12-14-45-15-13-41/h3,16,18,23H,1,4-15,17H2,2H3,(H2,31,32,33)
Standard InChI Key: DQXALALSPTWDRV-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-alpha subunit 12269 Activities
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: 629.67 | Molecular Weight (Monoisotopic): 629.2998 | AlogP: 0.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 167.11 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.33 | CX LogP: 0.69 | CX LogD: 0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.40 | Np Likeness Score: -1.37 |
References
| 1. Huang J, Chen L, Wu J, Ai D, Zhang JQ, Chen TG, Wang L.. (2022) Targeting the PI3K/AKT/mTOR Signaling Pathway in the Treatment of Human Diseases: Current Status, Trends, and Solutions., 65 (24.0): [PMID:36503229] [10.1021/acs.jmedchem.2c01070] |
Source
Source(1):