| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275755
Max Phase: Preclinical
Molecular Formula: C22H25N7O4
Molecular Weight: 451.49
Associated Items:
Representations
Canonical SMILES: COc1cc(Nc2nc(NC3C4C=CC(C4)C3C(N)=O)c3nc[nH]c3n2)cc(OC)c1OC
Standard InChI: InChI=1S/C22H25N7O4/c1-31-13-7-12(8-14(32-2)18(13)33-3)26-22-28-20-17(24-9-25-20)21(29-22)27-16-11-5-4-10(6-11)15(16)19(23)30/h4-5,7-11,15-16H,6H2,1-3H3,(H2,23,30)(H3,24,25,26,27,28,29)
Standard InChI Key: NDUGGMXIZKDJRM-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: 451.49 | Molecular Weight (Monoisotopic): 451.1968 | AlogP: 2.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 149.30 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.71 | CX Basic pKa: 4.87 | CX LogP: 1.17 | CX LogD: 1.17 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -0.39 |
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):