| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4788471
Max Phase: Preclinical
Molecular Formula: C13H8F3N3O3S
Molecular Weight: 343.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cnncc1C(=O)O)c1ccc(SC(F)(F)F)cc1
Standard InChI: InChI=1S/C13H8F3N3O3S/c14-13(15,16)23-8-3-1-7(2-4-8)11(20)19-10-6-18-17-5-9(10)12(21)22/h1-6H,(H,21,22)(H,17,19,20)
Standard InChI Key: WWYIZENKKHSIEG-UHFFFAOYSA-N
Associated Targets(Human)
Potassium channel subfamily K member 10 76 Activities
Potassium channel subfamily K member 2 490 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: 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 |
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Properties
| Molecular Weight: 343.29 | Molecular Weight (Monoisotopic): 343.0238 | AlogP: 3.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.18 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.89 | CX Basic pKa: 1.57 | CX LogP: 3.14 | CX LogD: -0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -1.26 |
References
| 1. Iwaki Y,Yashiro K,Kokubo M,Mori T,Wieting JM,McGowan KM,Bridges TM,Engers DW,Denton JS,Kurata H,Lindsley CW. (2019) Towards a TREK-1/2 (TWIK-Related K+ Channel 1 and 2) dual activator tool compound: Multi-dimensional optimization of BL-1249., 29 (13.0): [PMID:31072652] [10.1016/j.bmcl.2019.04.048] |
Source
Source(1):