4-Fluoro-N-(2-fluoro-5-(5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl)phenyl)benzenesulfonamide

ID: ALA4443578

PubChem CID: 155516734

Max Phase: Preclinical

Molecular Formula: C23H12F5NO4S2

Molecular Weight: 525.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-c2ccc(F)c(NS(=O)(=O)c3ccc(F)cc3)c2)s1)c1cc(F)c(F)c(O)c1F

Standard InChI:  InChI=1S/C23H12F5NO4S2/c24-12-2-4-13(5-3-12)35(32,33)29-17-9-11(1-6-15(17)25)18-7-8-19(34-18)22(30)14-10-16(26)21(28)23(31)20(14)27/h1-10,29,31H

Standard InChI Key:  RQMAUPCLMFOUQF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4443578

   ---

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

Calculated Properties

Molecular Weight: 525.48

Molecular Weight (Monoisotopic): 525.0128

AlogP: 5.85

#Rotatable Bonds: 6

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.18

CX Basic pKa: ┄

CX LogP: 5.89

CX LogD: 4.68

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.19

Np Likeness Score: -1.36

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