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ID: ALA4217958
Max Phase: Preclinical
Molecular Formula: C18H20ClF2NO4S
Molecular Weight: 383.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1C(NCCOc1cc(F)ccc1F)CCS2(=O)=O.Cl
Standard InChI: InChI=1S/C18H19F2NO4S.ClH/c1-24-15-3-2-4-17-18(15)14(7-10-26(17,22)23)21-8-9-25-16-11-12(19)5-6-13(16)20;/h2-6,11,14,21H,7-10H2,1H3;1H
Standard InChI Key: VXCGFRXCCASLLO-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-1d adrenergic receptor 4171 Activities
Cytochrome P450 3A4 53859 Activities
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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 |
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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: 383.42 | Molecular Weight (Monoisotopic): 383.1003 | AlogP: 2.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.08 | CX LogP: 2.24 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -1.20 |
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):