| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4742226
Max Phase: Preclinical
Molecular Formula: C18H13ClFN3O2S
Molecular Weight: 389.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CSc1ccc2cc(F)ccc2n1)NNC(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C18H13ClFN3O2S/c19-13-4-1-11(2-5-13)18(25)23-22-16(24)10-26-17-8-3-12-9-14(20)6-7-15(12)21-17/h1-9H,10H2,(H,22,24)(H,23,25)
Standard InChI Key: ZKYUSDWIWNJKAN-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: 389.84 | Molecular Weight (Monoisotopic): 389.0401 | AlogP: 3.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: 1.82 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -2.17 |
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):