ID: ALA4218360

Max Phase: Preclinical

Molecular Formula: C15H15Cl3FNO

Molecular Weight: 314.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Fc1ccc(Cl)c(OCCNCc2cccc(Cl)c2)c1

Standard InChI:  InChI=1S/C15H14Cl2FNO.ClH/c16-12-3-1-2-11(8-12)10-19-6-7-20-15-9-13(18)4-5-14(15)17;/h1-5,8-9,19H,6-7,10H2;1H

Standard InChI Key:  ZDAMJJLTDPKGQL-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: 314.19

Molecular Weight (Monoisotopic): 313.0436

AlogP: 4.30

#Rotatable Bonds: 6

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.71

CX LogP: 4.53

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -1.91

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