6-Chloro-N-(2,4-difluoro-5-(5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl)phenyl)pyridine-3-sulfonamide

ID: ALA4584616

PubChem CID: 155562009

Max Phase: Preclinical

Molecular Formula: C22H10ClF5N2O4S2

Molecular Weight: 560.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(Cl)nc3)c(F)cc2F)s1)c1cc(F)c(F)c(O)c1F

Standard InChI:  InChI=1S/C22H10ClF5N2O4S2/c23-18-4-1-9(8-29-18)36(33,34)30-15-6-10(12(24)7-13(15)25)16-2-3-17(35-16)21(31)11-5-14(26)20(28)22(32)19(11)27/h1-8,30,32H

Standard InChI Key:  JKHGXFOISOLZKF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4584616

   ---

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: 560.91

Molecular Weight (Monoisotopic): 559.9691

AlogP: 5.90

#Rotatable Bonds: 6

Polar Surface Area: 96.36

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.17

CX Basic pKa: ┄

CX LogP: 5.49

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.13

Np Likeness Score: -1.43

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