ID: ALA4210948

Max Phase: Preclinical

Molecular Formula: C18H19ClF2N2O4S

Molecular Weight: 396.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H18F2N2O4S.ClH/c19-12-2-3-14(20)16(10-12)26-7-6-22-15-5-8-27(24,25)17-4-1-11(18(21)23)9-13(15)17;/h1-4,9-10,15,22H,5-8H2,(H2,21,23);1H

Standard InChI Key:  JWFVVZAJHADOTO-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: 396.42

Molecular Weight (Monoisotopic): 396.0955

AlogP: 1.95

#Rotatable Bonds: 6

Polar Surface Area: 98.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.36

CX Basic pKa: 7.08

CX LogP: 1.25

CX LogD: 1.08

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -1.41

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