| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592540
Max Phase: Preclinical
Molecular Formula: C17H12BrFN4O5S
Molecular Weight: 483.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C(=O)S/C(=C\c2cc(OCC(=O)c3cnc(N)nc3)c(O)c(F)c2Br)C1=O
Standard InChI: InChI=1S/C17H12BrFN4O5S/c1-23-15(26)11(29-17(23)27)3-7-2-10(14(25)13(19)12(7)18)28-6-9(24)8-4-21-16(20)22-5-8/h2-5,25H,6H2,1H3,(H2,20,21,22)/b11-3-
Standard InChI Key: IKBDOMQIISCICO-JYOAFUTRSA-N
Associated Targets(Human)
Cyclic GMP-AMP synthase 693 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 483.28 | Molecular Weight (Monoisotopic): 481.9696 | AlogP: 2.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 135.71 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.31 | CX Basic pKa: 3.14 | CX LogP: 1.68 | CX LogD: 1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.16 |
References
| 1. (2017) cGAS ANTAGONIST COMPOUNDS, |
Source
Source(1):