| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272356
Max Phase: Preclinical
Molecular Formula: C23H29N7
Molecular Weight: 403.53
Associated Items:
Representations
Canonical SMILES: c1nc2c(NC3CC4CCC3C4)nc(Nc3ccc(N4CCCCC4)cc3)nc2[nH]1
Standard InChI: InChI=1S/C23H29N7/c1-2-10-30(11-3-1)18-8-6-17(7-9-18)26-23-28-21-20(24-14-25-21)22(29-23)27-19-13-15-4-5-16(19)12-15/h6-9,14-16,19H,1-5,10-13H2,(H3,24,25,26,27,28,29)
Standard InChI Key: OWMGVLYQNQFMHY-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: 403.53 | Molecular Weight (Monoisotopic): 403.2484 | AlogP: 4.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.77 | CX Basic pKa: 6.34 | CX LogP: 4.39 | CX LogD: 4.29 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -1.06 |
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):