| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781924
Max Phase: Preclinical
Molecular Formula: C19H16ClN3O3S
Molecular Weight: 401.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(SCC(=O)NNC(=O)c3ccc(Cl)cc3)ccc2c1
Standard InChI: InChI=1S/C19H16ClN3O3S/c1-26-15-7-8-16-13(10-15)4-9-18(21-16)27-11-17(24)22-23-19(25)12-2-5-14(20)6-3-12/h2-10H,11H2,1H3,(H,22,24)(H,23,25)
Standard InChI Key: YBXMPTHIUAKXED-UHFFFAOYSA-N
Associated Targets(Human)
Potassium channel subfamily K member 2 490 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: 401.88 | Molecular Weight (Monoisotopic): 401.0601 | AlogP: 3.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.48 | CX Basic pKa: 2.80 | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.75 |
References
| 1. Ma Y,Luo Q,Fu J,Che Y,Guo F,Mei L,Zhang Q,Li Y,Yang H. (2020) Discovery of an Inhibitor for the TREK-1 Channel Targeting an Intermediate Transition State of Channel Gating., 63 (19.0): [PMID:32877186] [10.1021/acs.jmedchem.0c00842] |
Source
Source(1):