3-Methyl-N-{3-[5-(2,4,5-trifluoro-3-hydroxy-benzoyl)-thiophen-2-yl]-phenyl}-benzenesulfonamide

ID: ALA4529443

PubChem CID: 155545568

Max Phase: Preclinical

Molecular Formula: C24H16F3NO4S2

Molecular Weight: 503.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)c1

Standard InChI:  InChI=1S/C24H16F3NO4S2/c1-13-4-2-7-16(10-13)34(31,32)28-15-6-3-5-14(11-15)19-8-9-20(33-19)23(29)17-12-18(25)22(27)24(30)21(17)26/h2-12,28,30H,1H3

Standard InChI Key:  CXWWNZPMIDOSAZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4529443

   ---

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: 503.52

Molecular Weight (Monoisotopic): 503.0473

AlogP: 5.88

#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: 6.12

CX LogD: 4.82

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -1.46

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