| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5207488
Max Phase: Preclinical
Molecular Formula: C15H11N5O3
Molecular Weight: 309.29
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(-c2ccccc2)ccn1)c1[nH]ncc1[N+](=O)[O-]
Standard InChI: InChI=1S/C15H11N5O3/c21-15(14-12(20(22)23)9-17-19-14)18-13-8-11(6-7-16-13)10-4-2-1-3-5-10/h1-9H,(H,17,19)(H,16,18,21)
Standard InChI Key: OTSHTQSPIKHBMM-UHFFFAOYSA-N
Associated Targets(Human)
Cyclic GMP-AMP synthase 693 Activities
THP-1 11052 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 309.29 | Molecular Weight (Monoisotopic): 309.0862 | AlogP: 2.63 | #Rotatable Bonds: 4 |
| 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: 2.68 | CX LogP: 2.25 | CX LogD: 1.27 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -1.58 |
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):