ID: ALA3629588

Max Phase: Preclinical

Molecular Formula: C22H14F2N2O4S2

Molecular Weight: 472.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1c(F)ccc(O)c1F

Standard InChI:  InChI=1S/C22H14F2N2O4S2/c23-16-6-7-17(27)21(24)20(16)22(28)19-9-8-18(31-19)13-3-1-4-14(11-13)26-32(29,30)15-5-2-10-25-12-15/h1-12,26-27H

Standard InChI Key:  NSJGLJWRPZGJSH-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: 472.49

Molecular Weight (Monoisotopic): 472.0363

AlogP: 4.83

#Rotatable Bonds: 6

Polar Surface Area: 96.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.00

CX Basic pKa: 1.07

CX LogP: 4.24

CX LogD: 3.68

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -1.52

References

1. Abdelsamie AS, Bey E, Gargano EM, van Koppen CJ, Empting M, Frotscher M..  (2015)  Towards the evaluation in an animal disease model: Fluorinated 17β-HSD1 inhibitors showing strong activity towards both the human and the rat enzyme.,  103  [PMID:26322835] [10.1016/j.ejmech.2015.08.030]

Source

Source(1):

• Scientific Literature