ID: ALA4209507

Max Phase: Preclinical

Molecular Formula: C18H20ClF2NO4S

Molecular Weight: 383.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1S(=O)(=O)CCC2NCCOc1cc(F)ccc1F.Cl

Standard InChI:  InChI=1S/C18H19F2NO4S.ClH/c1-24-16-4-2-3-13-15(7-10-26(22,23)18(13)16)21-8-9-25-17-11-12(19)5-6-14(17)20;/h2-6,11,15,21H,7-10H2,1H3;1H

Standard InChI Key:  XHNZUOVLXUYZJC-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: 383.42

Molecular Weight (Monoisotopic): 383.1003

AlogP: 2.86

#Rotatable Bonds: 6

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.46

CX LogP: 2.24

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.78

Np Likeness Score: -1.17

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