| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2216855
Max Phase: Preclinical
Molecular Formula: C17H14F3N5O2S
Molecular Weight: 409.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc3ncnc(N4CCC(C(F)(F)F)CC4)c3n2)S1
Standard InChI: InChI=1S/C17H14F3N5O2S/c18-17(19,20)9-3-5-25(6-4-9)14-13-11(21-8-22-14)2-1-10(23-13)7-12-15(26)24-16(27)28-12/h1-2,7-9H,3-6H2,(H,24,26,27)/b12-7-
Standard InChI Key: SHJWCNWPFZYSSY-GHXNOFRVSA-N
Associated Targets(Human)
PI3-kinase p110-delta subunit 6699 Activities
Associated Targets(non-human)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 89 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: 409.39 | Molecular Weight (Monoisotopic): 409.0820 | AlogP: 3.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 88.08 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.24 | CX Basic pKa: 5.14 | CX LogP: 2.55 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -1.59 |
References
| 1. Cushing TD, Metz DP, Whittington DA, McGee LR.. (2012) PI3Kδ and PI3Kγ as targets for autoimmune and inflammatory diseases., 55 (20): [PMID:22924688] [10.1021/jm300847w] |
Source
Source(1):