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

ID: ALA4474456

PubChem CID: 155537294

Max Phase: Preclinical

Molecular Formula: C24H15F4NO4S2

Molecular Weight: 521.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(NS(=O)(=O)c2ccc(F)cc2)cccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1

Standard InChI:  InChI=1S/C24H15F4NO4S2/c1-12-15(3-2-4-18(12)29-35(32,33)14-7-5-13(25)6-8-14)19-9-10-20(34-19)23(30)16-11-17(26)22(28)24(31)21(16)27/h2-11,29,31H,1H3

Standard InChI Key:  DFEGXLJVPDWUGH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474456

   ---

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: 521.51

Molecular Weight (Monoisotopic): 521.0379

AlogP: 6.02

#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: 6.17

CX Basic pKa: ┄

CX LogP: 6.26

CX LogD: 4.99

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.18

Np Likeness Score: -1.27

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