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ID: ALA4218307
Max Phase: Preclinical
Molecular Formula: C18H21ClF2N2O3S
Molecular Weight: 382.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ccc2c(c1)C(NCCOc1cc(F)ccc1F)CCS2(=O)=O.Cl
Standard InChI: InChI=1S/C18H20F2N2O3S.ClH/c1-21-13-3-5-18-14(11-13)16(6-9-26(18,23)24)22-7-8-25-17-10-12(19)2-4-15(17)20;/h2-5,10-11,16,21-22H,6-9H2,1H3;1H
Standard InChI Key: ZBQKMYZRBNKIGW-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: 382.43 | Molecular Weight (Monoisotopic): 382.1163 | AlogP: 2.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.60 | CX LogP: 1.87 | CX LogD: 1.46 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -1.30 |
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):