ID: ALA4205209

Max Phase: Preclinical

Molecular Formula: C16H16Cl2FNO3S

Molecular Weight: 355.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=S1(=O)CC(NCCOc2cc(F)ccc2Cl)c2ccccc21

Standard InChI:  InChI=1S/C16H15ClFNO3S.ClH/c17-13-6-5-11(18)9-15(13)22-8-7-19-14-10-23(20,21)16-4-2-1-3-12(14)16;/h1-6,9,14,19H,7-8,10H2;1H

Standard InChI Key:  NGWBHGIJKWNMJZ-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: 355.82

Molecular Weight (Monoisotopic): 355.0445

AlogP: 2.98

#Rotatable Bonds: 5

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: 6.78

CX LogP: 2.80

CX LogD: 2.71

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -1.54

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