ID: ALA4213747

Max Phase: Preclinical

Molecular Formula: C16H17Cl3FNO3S

Molecular Weight: 392.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1ccc(Cl)cc1CNCCOc1cc(F)ccc1Cl.Cl

Standard InChI:  InChI=1S/C16H16Cl2FNO3S.ClH/c1-24(21,22)16-5-2-12(17)8-11(16)10-20-6-7-23-15-9-13(19)3-4-14(15)18;/h2-5,8-9,20H,6-7,10H2,1H3;1H

Standard InChI Key:  CZCRIDDUBWHIFK-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: 392.28

Molecular Weight (Monoisotopic): 391.0212

AlogP: 3.70

#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: 7.32

CX LogP: 3.37

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.90

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