| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182699
Max Phase: Preclinical
Molecular Formula: C18H9BrF3N3O2S2
Molecular Weight: 500.32
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12
Standard InChI: InChI=1S/C18H9BrF3N3O2S2/c19-9-4-5-12-11(7-9)15(26)24-14-13(29-17(28)25(12)14)16(27)23-10-3-1-2-8(6-10)18(20,21)22/h1-7H,(H,23,27)(H,24,26)
Standard InChI Key: ZPZNATOWAPNYBM-UHFFFAOYSA-N
Associated Targets(non-human)
Calcium-activated potassium channel subunit alpha-1 119 Activities
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 500.32 | Molecular Weight (Monoisotopic): 498.9272 | AlogP: 5.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.37 | CX Basic pKa: | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -1.81 |
References
| 1. Bae EJ, Jo H, Kim SS, Shin DS, Yang JY, Bae MA, Jeong P, Park CS, Ahn JH.. (2022) Novel Thioxothiazolo[3,4-a]quinazolin-5(4H)-one Derivatives as BKCa Channel Activators for Urinary Incontinence., 13 (7.0): [PMID:35859863] [10.1021/acsmedchemlett.2c00070] |
Source
Source(1):