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ID: ALA4759642
Max Phase: Preclinical
Molecular Formula: C15H9BrF3NO3S
Molecular Weight: 420.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
Standard InChI: InChI=1S/C15H9BrF3NO3S/c16-9-3-6-12(11(7-9)14(22)23)20-13(21)8-1-4-10(5-2-8)24-15(17,18)19/h1-7H,(H,20,21)(H,22,23)
Standard InChI Key: KCLGAJOXUHOGGN-UHFFFAOYSA-N
Associated Targets(Human)
Potassium channel subfamily K member 10 76 Activities
Potassium channel subfamily K member 2 490 Activities
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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 |
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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: 420.21 | Molecular Weight (Monoisotopic): 418.9439 | AlogP: 5.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.40 | CX Basic pKa: | CX LogP: 6.11 | CX LogD: 2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -1.49 |
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):