| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272100
Max Phase: Preclinical
Molecular Formula: C22H25N7O2
Molecular Weight: 419.49
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cccc(Nc2nc(NC3C4C=CC(C4)C3C(N)=O)c3nc[nH]c3n2)c1
Standard InChI: InChI=1S/C22H25N7O2/c1-11(2)31-15-5-3-4-14(9-15)26-22-28-20-18(24-10-25-20)21(29-22)27-17-13-7-6-12(8-13)16(17)19(23)30/h3-7,9-13,16-17H,8H2,1-2H3,(H2,23,30)(H3,24,25,26,27,28,29)
Standard InChI Key: HENIGJADRBERMK-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: 419.49 | Molecular Weight (Monoisotopic): 419.2070 | AlogP: 2.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 130.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.71 | CX Basic pKa: 4.84 | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -0.90 |
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):