| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4218841
Max Phase: Preclinical
Molecular Formula: C17H17ClF3NO3S
Molecular Weight: 371.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=S1(=O)CCC(NCCOc2cc(F)ccc2F)c2cc(F)ccc21
Standard InChI: InChI=1S/C17H16F3NO3S.ClH/c18-11-2-4-17-13(9-11)15(5-8-25(17,22)23)21-6-7-24-16-10-12(19)1-3-14(16)20;/h1-4,9-10,15,21H,5-8H2;1H
Standard InChI Key: PDBDMHJMLRABLU-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-1d adrenergic receptor 4171 Activities
Cytochrome P450 3A4 53859 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: Small molecule | 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: 371.38 | Molecular Weight (Monoisotopic): 371.0803 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.34 | CX LogP: 2.54 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.34 |
References
| 1. Sakauchi N, Furukawa H, Shirai J, Sato A, Kuno H, Saikawa R, Yoshida M.. (2017) Identification of 3,4-dihydro-2H-thiochromene 1,1-dioxide derivatives with a phenoxyethylamine group as highly potent and selective α1D adrenoceptor antagonists., 139 [PMID:28800452] [10.1016/j.ejmech.2017.07.071] |
Source
Source(1):