| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4742771
Max Phase: Preclinical
Molecular Formula: C18H14ClN3O2S
Molecular Weight: 371.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CSc1ccc2ccccc2n1)NNC(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C18H14ClN3O2S/c19-14-8-5-13(6-9-14)18(24)22-21-16(23)11-25-17-10-7-12-3-1-2-4-15(12)20-17/h1-10H,11H2,(H,21,23)(H,22,24)
Standard InChI Key: BWTKIGGLLXUFSV-UHFFFAOYSA-N
Associated Targets(Human)
Potassium channel subfamily K member 2 490 Activities
Potassium channel subfamily K member 4 18 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Potassium channel subfamily K member 10 76 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 |
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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: 371.85 | Molecular Weight (Monoisotopic): 371.0495 | AlogP: 3.44 | #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: 9.54 | CX Basic pKa: 2.70 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.88 |
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):