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ID: ALA4205740
Max Phase: Preclinical
Molecular Formula: C17H18Cl2FNO3S
Molecular Weight: 369.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=S1(=O)CCC(NCCOc2cc(F)ccc2Cl)c2ccccc21
Standard InChI: InChI=1S/C17H17ClFNO3S.ClH/c18-14-6-5-12(19)11-16(14)23-9-8-20-15-7-10-24(21,22)17-4-2-1-3-13(15)17;/h1-6,11,15,20H,7-10H2;1H
Standard InChI Key: PNVCUCKAMHNRBR-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-1b adrenergic receptor 2912 Activities
Alpha-1a adrenergic receptor 8359 Activities
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Alpha-1d adrenergic receptor 4171 Activities
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Cytochrome P450 3A4 53859 Activities
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Associated Targets(non-human)
Alpha-1d adrenergic receptor 1475 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: 369.85 | Molecular Weight (Monoisotopic): 369.0602 | AlogP: 3.37 | #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: 7.58 | CX LogP: 2.86 | CX LogD: 2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -1.55 |
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):