ID: ALA3629587

Max Phase: Preclinical

Molecular Formula: C24H14F5NO4S2

Molecular Weight: 539.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2)s1)c1c(F)ccc(O)c1F

Standard InChI:  InChI=1S/C24H14F5NO4S2/c25-16-8-9-17(31)22(26)21(16)23(32)19-11-10-18(35-19)13-4-3-5-14(12-13)30-36(33,34)20-7-2-1-6-15(20)24(27,28)29/h1-12,30-31H

Standard InChI Key:  XPRMXEDUCYZGTN-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: 539.50

Molecular Weight (Monoisotopic): 539.0284

AlogP: 6.45

#Rotatable Bonds: 6

Polar Surface Area: 83.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.03

CX Basic pKa:

CX LogP: 6.34

CX LogD: 5.80

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -1.41

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