| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205793
Max Phase: Preclinical
Molecular Formula: C9H6ClN5O3
Molecular Weight: 267.63
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)cn1)c1[nH]ncc1[N+](=O)[O-]
Standard InChI: InChI=1S/C9H6ClN5O3/c10-5-1-2-7(11-3-5)13-9(16)8-6(15(17)18)4-12-14-8/h1-4H,(H,12,14)(H,11,13,16)
Standard InChI Key: ACWYDLGURAYJKI-UHFFFAOYSA-N
Associated Targets(Human)
Cyclic GMP-AMP synthase 693 Activities
Associated Targets(non-human)
Cyclic GMP-AMP synthase 121 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: 267.63 | Molecular Weight (Monoisotopic): 267.0159 | AlogP: 1.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.81 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.34 | CX Basic pKa: 0.73 | CX LogP: 1.21 | CX LogD: 0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: -2.49 |
References
| 1. Zhao J, Xiao R, Zeng R, He E, Zhang A.. (2022) Small molecules targeting cGAS-STING pathway for autoimmune disease., 238 [PMID:35635952] [10.1016/j.ejmech.2022.114480] |
Source
Source(1):