ID: ALA4213907

Max Phase: Preclinical

Molecular Formula: C18H20ClF2NO5S2

Molecular Weight: 431.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1ccc2c(c1)C(NCCOc1cc(F)ccc1F)CCS2(=O)=O.Cl

Standard InChI:  InChI=1S/C18H19F2NO5S2.ClH/c1-27(22,23)13-3-5-18-14(11-13)16(6-9-28(18,24)25)21-7-8-26-17-10-12(19)2-4-15(17)20;/h2-5,10-11,16,21H,6-9H2,1H3;1H

Standard InChI Key:  PBXHNYKLNBWEQK-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: 431.48

Molecular Weight (Monoisotopic): 431.0673

AlogP: 2.26

#Rotatable Bonds: 6

Polar Surface Area: 89.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.06

CX LogP: 1.24

CX LogD: 1.08

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -1.66

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