| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268742
Max Phase: Preclinical
Molecular Formula: C14H17N7O2
Molecular Weight: 315.34
Associated Items:
Representations
Canonical SMILES: OCCn1cnc2c(-c3cn[nH]c3)nc(N3CCOCC3)nc21
Standard InChI: InChI=1S/C14H17N7O2/c22-4-1-21-9-15-12-11(10-7-16-17-8-10)18-14(19-13(12)21)20-2-5-23-6-3-20/h7-9,22H,1-6H2,(H,16,17)
Standard InChI Key: HSIXUGGGPHCYJQ-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: 315.34 | Molecular Weight (Monoisotopic): 315.1444 | AlogP: 0.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.98 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.17 | CX Basic pKa: 3.47 | CX LogP: 0.14 | CX LogD: 0.14 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -1.69 |
References
| 1. Sharma S, Singh J, Ojha R, Singh H, Kaur M, Bedi PMS, Nepali K.. (2016) Design strategies, structure activity relationship and mechanistic insights for purines as kinase inhibitors., 112 [PMID:26907156] [10.1016/j.ejmech.2016.02.018] |
Source
Source(1):