N-(2,3-Difluoro-5-(5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl)phenyl)-4-fluorobenzenesulfonamide

ID: ALA4576023

PubChem CID: 155564371

Max Phase: Preclinical

Molecular Formula: C23H11F6NO4S2

Molecular Weight: 543.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-c2cc(F)c(F)c(NS(=O)(=O)c3ccc(F)cc3)c2)s1)c1cc(F)c(F)c(O)c1F

Standard InChI:  InChI=1S/C23H11F6NO4S2/c24-11-1-3-12(4-2-11)36(33,34)30-16-8-10(7-14(25)20(16)28)17-5-6-18(35-17)22(31)13-9-15(26)21(29)23(32)19(13)27/h1-9,30,32H

Standard InChI Key:  KAOIHZYOBKLKIX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4576023

   ---

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: 543.47

Molecular Weight (Monoisotopic): 543.0034

AlogP: 5.99

#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: 6.03

CX LogD: 4.82

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -1.25

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