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

ID: ALA4513439

PubChem CID: 155538884

Max Phase: Preclinical

Molecular Formula: C23H11F6NO4S2

Molecular Weight: 543.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)c(F)cc2F)s1)c1cc(F)c(F)c(O)c1F

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

Standard InChI Key:  HNXVLHDEEPNFTM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513439

   ---

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: 6.18

CX Basic pKa: ┄

CX LogP: 6.03

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -1.26

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