| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270626
Max Phase: Preclinical
Molecular Formula: C19H20N8O3S
Molecular Weight: 440.49
Associated Items:
Representations
Canonical SMILES: NC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2cccc(S(N)(=O)=O)c2)nc2[nH]cnc12
Standard InChI: InChI=1S/C19H20N8O3S/c20-16(28)13-9-4-5-10(6-9)14(13)25-18-15-17(23-8-22-15)26-19(27-18)24-11-2-1-3-12(7-11)31(21,29)30/h1-5,7-10,13-14H,6H2,(H2,20,28)(H2,21,29,30)(H3,22,23,24,25,26,27)
Standard InChI Key: HHNOXKYUNCWCES-UHFFFAOYSA-N
Associated Targets(Human)
Janus Kinase (JAK) 173 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: 440.49 | Molecular Weight (Monoisotopic): 440.1379 | AlogP: 0.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 181.77 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.60 | CX Basic pKa: 4.68 | CX LogP: 0.25 | CX LogD: 0.25 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -1.08 |
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):