ID: ALA3629584

Max Phase: Preclinical

Molecular Formula: C17H11F2NO2S

Molecular Weight: 331.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1

Standard InChI:  InChI=1S/C17H11F2NO2S/c18-11-4-5-12(21)16(19)15(11)17(22)14-7-6-13(23-14)9-2-1-3-10(20)8-9/h1-8,21H,20H2

Standard InChI Key:  AALHZGMCQSLBNY-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: 331.34

Molecular Weight (Monoisotopic): 331.0479

AlogP: 4.21

#Rotatable Bonds: 3

Polar Surface Area: 63.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.72

CX Basic pKa: 3.39

CX LogP: 4.14

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.56

Np Likeness Score: -0.77

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