ID: ALA4214499

Max Phase: Preclinical

Molecular Formula: C17H19ClFNO3S

Molecular Weight: 371.86

Molecule Type: Small molecule

Associated Items:

Representations

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

Associated Targets(Human)

Alpha-1b adrenergic receptor 2912 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Alpha-1a adrenergic receptor 8359 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Alpha-1d adrenergic receptor 4171 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 371.86Molecular Weight (Monoisotopic): 371.0758AlogP: 3.09#Rotatable Bonds: 8
Polar Surface Area: 55.40Molecular Species: BASEHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 9.13CX LogP: 3.05CX LogD: 1.33
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.72Np Likeness Score: -1.61

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