| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592474
Max Phase: Preclinical
Molecular Formula: C21H15BrN4O4S
Molecular Weight: 499.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C(=O)S/C(=C\c2cc(OCc3cnc(-c4cccnc4)nc3)c(O)cc2Br)C1=O
Standard InChI: InChI=1S/C21H15BrN4O4S/c1-26-20(28)18(31-21(26)29)6-14-5-17(16(27)7-15(14)22)30-11-12-8-24-19(25-9-12)13-3-2-4-23-10-13/h2-10,27H,11H2,1H3/b18-6-
Standard InChI Key: ULSAVSSFXBSMSI-FXBPXSCXSA-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: 499.35 | Molecular Weight (Monoisotopic): 497.9997 | AlogP: 4.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.51 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: 3.85 | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.16 |
References
| 1. (2017) cGAS ANTAGONIST COMPOUNDS, |
Source
Source(1):