ID: ALA4441313

Max Phase: Preclinical

Molecular Formula: C22H12ClF3N2O4S2

Molecular Weight: 524.93

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(Cl)nc2)s1)c1cc(F)c(F)c(O)c1F

Standard InChI:  InChI=1S/C22H12ClF3N2O4S2/c23-18-8-5-11(10-27-18)34(31,32)28-15-4-2-1-3-12(15)16-6-7-17(33-16)21(29)13-9-14(24)20(26)22(30)19(13)25/h1-10,28,30H

Standard InChI Key:  ZDKXTKFNOBVVDR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 524.93

Molecular Weight (Monoisotopic): 523.9879

AlogP: 5.62

#Rotatable Bonds: 6

Polar Surface Area: 96.36

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.10

CX Basic pKa:

CX LogP: 5.21

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.19

Np Likeness Score: -1.45

References

1. Abdelsamie AS, Salah M, Siebenbürger L, Merabet A, Scheuer C, Frotscher M, Müller ST, Zierau O, Vollmer G, Menger MD, Laschke MW, van Koppen CJ, Marchais-Oberwinkler S, Hartmann RW..  (2019)  Design, Synthesis, and Biological Characterization of Orally Active 17β-Hydroxysteroid Dehydrogenase Type 2 Inhibitors Targeting the Prevention of Osteoporosis.,  62  (15): [PMID:31343176] [10.1021/acs.jmedchem.9b00932]

Source

Source(1):

• Scientific Literature