ID: ALA4210106

Max Phase: Preclinical

Molecular Formula: C17H20Cl2FNO3S

Molecular Weight: 371.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(NCCOc1cc(F)ccc1Cl)c1ccccc1S(C)(=O)=O.Cl

Standard InChI:  InChI=1S/C17H19ClFNO3S.ClH/c1-12(14-5-3-4-6-17(14)24(2,21)22)20-9-10-23-16-11-13(19)7-8-15(16)18;/h3-8,11-12,20H,9-10H2,1-2H3;1H

Standard InChI Key:  DJKDEJDAMQDHCO-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: 371.86

Molecular Weight (Monoisotopic): 371.0758

AlogP: 3.61

#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: 7.52

CX LogP: 3.18

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -1.75

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