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ID: ALA4214499
Max Phase: Preclinical
Molecular Formula: C17H19ClFNO3S
Molecular Weight: 371.86
Molecule Type: Small molecule
Associated Items:
ID: ALA4214499
Max Phase: Preclinical
Molecular Formula: C17H19ClFNO3S
Molecular Weight: 371.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)c1ccccc1CCNCCOc1cc(F)ccc1Cl
Standard InChI: InChI=1S/C17H19ClFNO3S/c1-24(21,22)17-5-3-2-4-13(17)8-9-20-10-11-23-16-12-14(19)6-7-15(16)18/h2-7,12,20H,8-11H2,1H3
Standard InChI Key: UXCFPMQSYGOBHB-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 371.86 | Molecular Weight (Monoisotopic): 371.0758 | AlogP: 3.09 | #Rotatable Bonds: 8 |
Polar Surface Area: 55.40 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 9.13 | CX LogP: 3.05 | CX LogD: 1.33 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.61 |
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] |
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