| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179510
Max Phase: Preclinical
Molecular Formula: C14H14Cl2N2O2
Molecular Weight: 313.18
Associated Items:
Representations
Canonical SMILES: COCC(=O)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
Standard InChI: InChI=1S/C14H14Cl2N2O2/c1-20-7-13(19)18-3-2-12-10(6-18)9-4-8(15)5-11(16)14(9)17-12/h4-5,17H,2-3,6-7H2,1H3
Standard InChI Key: NBMQTQKDSJIHLY-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 |
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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 |
|---|
Properties
| Molecular Weight: 313.18 | Molecular Weight (Monoisotopic): 312.0432 | AlogP: 3.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.93 | Np Likeness Score: -1.66 |
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):