| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5209220
Max Phase: Preclinical
Molecular Formula: C22H12F3N5O3
Molecular Weight: 451.36
Associated Items:
Representations
Canonical SMILES: COc1cccc2oc(-c3c(C#N)[nH]c4c(-c5ccccc5)c(C(F)(F)F)nn4c3=O)nc12
Standard InChI: InChI=1S/C22H12F3N5O3/c1-32-13-8-5-9-14-17(13)28-20(33-14)16-12(10-26)27-19-15(11-6-3-2-4-7-11)18(22(23,24)25)29-30(19)21(16)31/h2-9,27H,1H3
Standard InChI Key: GQEFAQYDQCAKMD-UHFFFAOYSA-N
Associated Targets(Human)
Cyclic GMP-AMP synthase 693 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: 451.36 | Molecular Weight (Monoisotopic): 451.0892 | AlogP: 4.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.05 |
References
| 1. Wang X, Liu Y, Han X, Zou G, Zhu W, Shen H, Liu H.. (2021) Small molecule approaches to treat autoimmune and inflammatory diseases (Part II): Nucleic acid sensing antagonists and inhibitors., 44 [PMID:33984476] [10.1016/j.bmcl.2021.128101] |
Source
Source(1):