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

ID: ALA4462505

PubChem CID: 155529123

Max Phase: Preclinical

Molecular Formula: C23H13F4NO4S2

Molecular Weight: 507.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)s1)c1cc(F)c(F)c(O)c1F

Standard InChI:  InChI=1S/C23H13F4NO4S2/c24-13-3-7-15(8-4-13)34(31,32)28-14-5-1-12(2-6-14)18-9-10-19(33-18)22(29)16-11-17(25)21(27)23(30)20(16)26/h1-11,28,30H

Standard InChI Key:  QUBHXZCKRNUSHH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4462505

   ---

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: 507.49

Molecular Weight (Monoisotopic): 507.0222

AlogP: 5.71

#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: 5.74

CX LogD: 4.47

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.20

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