| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203275
Max Phase: Preclinical
Molecular Formula: C16H15N3O2S
Molecular Weight: 313.38
Associated Items:
Representations
Canonical SMILES: O=C1N=C(N2CCCCC2)S/C1=C1/C(=O)Nc2ccccc21
Standard InChI: InChI=1S/C16H15N3O2S/c20-14-12(10-6-2-3-7-11(10)17-14)13-15(21)18-16(22-13)19-8-4-1-5-9-19/h2-3,6-7H,1,4-5,8-9H2,(H,17,20)/b13-12+
Standard InChI Key: MBKHHQCWPKMAPD-OUKQBFOZSA-N
Associated Targets(Human)
Cyclic GMP-AMP synthase 693 Activities
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: 313.38 | Molecular Weight (Monoisotopic): 313.0885 | AlogP: 2.47 | #Rotatable Bonds: 0 |
| Polar Surface Area: 61.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.03 | CX Basic pKa: 0.23 | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -0.99 |
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):