| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187686
Max Phase: Preclinical
Molecular Formula: C19H25N7O2
Molecular Weight: 383.46
Associated Items:
Representations
Canonical SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCN
Standard InChI: InChI=1S/C19H25N7O2/c1-3-26-16(10-12(2)24-26)18(28)23-19-22-14-11-13(17(21)27)6-7-15(14)25(19)9-5-4-8-20/h6-7,10-11H,3-5,8-9,20H2,1-2H3,(H2,21,27)(H,22,23,28)
Standard InChI Key: VURPZDTXJSZTKE-UHFFFAOYSA-N
Associated Targets(Human)
STING1 Tchem Stimulator of interferon genes protein (1885 Activities)
THP1-Dual (100 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 383.46 | Molecular Weight (Monoisotopic): 383.2070 | AlogP: 1.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 133.85 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: 10.20 | CX LogP: 0.73 | CX LogD: -1.88 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -1.98 |
References
| 1. Jeon MJ, Lee H, Lee J, Baek SY, Lee D, Jo S, Lee JY, Kang M, Jung HR, Han SB, Kim NJ, Lee S, Kim H.. (2022) Development of Potent Immune Modulators Targeting Stimulator of Interferon Genes Receptor., 65 (7.0): [PMID:35315650] [10.1021/acs.jmedchem.1c01795] |
Source
Source(1):