| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266749
Max Phase: Preclinical
Molecular Formula: C19H17ClN4O3S
Molecular Weight: 416.89
Associated Items:
Representations
Canonical SMILES: CCC(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1
Standard InChI: InChI=1S/C19H17ClN4O3S/c1-2-18(25)23-17-9-8-13(11-21-17)14-10-16(19(20)22-12-14)24-28(26,27)15-6-4-3-5-7-15/h3-12,24H,2H2,1H3,(H,21,23,25)
Standard InChI Key: UJBGYVCCVOFUPO-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-delta subunit 6699 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: 416.89 | Molecular Weight (Monoisotopic): 416.0710 | AlogP: 3.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.34 | CX Basic pKa: 3.50 | CX LogP: 3.03 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -1.84 |
References
| 1. Yang C, Gong Y, Gao Y, Deng M, Liu X, Yang Y, Ling Y, Jia Y, Zhou Y.. (2023) Design, synthesis and in vitro biological evaluation of 2-aminopyridine derivatives as novel PI3Kδ inhibitors for hematological cancer., 82 [PMID:36706844] [10.1016/j.bmcl.2023.129152] |
Source
Source(1):