| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5174318
Max Phase: Preclinical
Molecular Formula: C17H16Cl2N4O2
Molecular Weight: 379.25
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1
Standard InChI: InChI=1S/C17H16Cl2N4O2/c1-22-6-9(5-20-22)10-4-12(18)16(19)17-15(10)11-7-23(14(25)8-24)3-2-13(11)21-17/h4-6,21,24H,2-3,7-8H2,1H3
Standard InChI Key: CUFQQVSCNCLUFL-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: 379.25 | Molecular Weight (Monoisotopic): 378.0650 | AlogP: 2.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 1.81 | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.41 |
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):