ID: ALA4213993

Max Phase: Preclinical

Molecular Formula: C16H18Cl2FNO3S

Molecular Weight: 357.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1ccccc1CNCCOc1cc(F)ccc1Cl.Cl

Standard InChI:  InChI=1S/C16H17ClFNO3S.ClH/c1-23(20,21)16-5-3-2-4-12(16)11-19-8-9-22-15-10-13(18)6-7-14(15)17;/h2-7,10,19H,8-9,11H2,1H3;1H

Standard InChI Key:  LAQZVOKOLGVCNV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 357.83

Molecular Weight (Monoisotopic): 357.0602

AlogP: 3.05

#Rotatable Bonds: 7

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: 7.46

CX LogP: 2.76

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -1.85

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):

• Scientific Literature