N-{3-[5-(2-Chloro-6-fluoro-3-hydroxybenzoyl)thiophen-2-yl]-phenyl}benzenesulfonamide

ID: ALA4459887

PubChem CID: 155527324

Max Phase: Preclinical

Molecular Formula: C23H15ClFNO4S2

Molecular Weight: 487.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(F)ccc(O)c1Cl

Standard InChI:  InChI=1S/C23H15ClFNO4S2/c24-22-18(27)10-9-17(25)21(22)23(28)20-12-11-19(31-20)14-5-4-6-15(13-14)26-32(29,30)16-7-2-1-3-8-16/h1-13,26-27H

Standard InChI Key:  XSBGMNVHRLMVIZ-UHFFFAOYSA-N

Molfile:  

 
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   28.5895  -12.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2258  -10.8259    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.0535  -10.8194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4459887

   ---

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: 487.96

Molecular Weight (Monoisotopic): 487.0115

AlogP: 5.95

#Rotatable Bonds: 6

Polar Surface Area: 83.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.17

CX Basic pKa: ┄

CX LogP: 5.92

CX LogD: 5.43

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -1.36

References

1. Abdelsamie AS, Herath S, Biskupek Y, Börger C, Siebenbürger L, Salah M, Scheuer C, Marchais-Oberwinkler S, Frotscher M, Pohlemann T, Menger MD, Hartmann RW, Laschke MW, van Koppen CJ..  (2019)  Targeted Endocrine Therapy: Design, Synthesis, and Proof-of-Principle of 17β-Hydroxysteroid Dehydrogenase Type 2 Inhibitors in Bone Fracture Healing.,  62  (3): [PMID:30645111] [10.1021/acs.jmedchem.8b01493]

Source

Source(1):

• Scientific Literature