ID: ALA3629590

Max Phase: Preclinical

Molecular Formula: C20H15F2NO4S2

Molecular Weight: 435.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1c(F)ccc(O)c1F

Standard InChI:  InChI=1S/C20H15F2NO4S2/c21-14-6-7-15(24)19(22)18(14)20(25)17-9-8-16(28-17)11-2-1-3-12(10-11)23-29(26,27)13-4-5-13/h1-3,6-10,13,23-24H,4-5H2

Standard InChI Key:  NHHPAMOIGPIXHF-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: 435.47

Molecular Weight (Monoisotopic): 435.0411

AlogP: 4.53

#Rotatable Bonds: 6

Polar Surface Area: 83.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.72

CX Basic pKa:

CX LogP: 4.11

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.22

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