| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592724
Max Phase: Preclinical
Molecular Formula: C20H14BrClFN3O3S
Molecular Weight: 510.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(Oc1cc(CC2Sc3ncccc3C2=O)c(Br)c(F)c1O)c1cnc(Cl)nc1
Standard InChI: InChI=1S/C20H14BrClFN3O3S/c1-9(11-7-25-20(22)26-8-11)29-13-5-10(15(21)16(23)18(13)28)6-14-17(27)12-3-2-4-24-19(12)30-14/h2-5,7-9,14,28H,6H2,1H3
Standard InChI Key: IROIOMNTRNRSFY-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: 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: 510.77 | Molecular Weight (Monoisotopic): 508.9612 | AlogP: 5.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.20 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.71 | CX Basic pKa: 2.25 | CX LogP: 4.73 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -0.41 |
References
| 1. (2017) cGAS ANTAGONIST COMPOUNDS, |
Source
Source(1):