4-Bromo-N-{3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl}-2-trifluoromethoxybenzenesulfonamide

ID: ALA4450585

PubChem CID: 122653011

Max Phase: Preclinical

Molecular Formula: C24H12BrF6NO5S2

Molecular Weight: 652.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2)s1)c1cc(F)c(F)c(O)c1F

Standard InChI:  InChI=1S/C24H12BrF6NO5S2/c25-12-4-7-19(16(9-12)37-24(29,30)31)39(35,36)32-13-3-1-2-11(8-13)17-5-6-18(38-17)22(33)14-10-15(26)21(28)23(34)20(14)27/h1-10,32,34H

Standard InChI Key:  WHHDACZXNMFBDX-UHFFFAOYSA-N

Molfile:  

 
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   20.8989  -15.1251    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4450585

   ---

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: 652.39

Molecular Weight (Monoisotopic): 650.9244

AlogP: 7.23

#Rotatable Bonds: 7

Polar Surface Area: 92.70

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.10

CX Basic pKa: ┄

CX LogP: 7.80

CX LogD: 6.13

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.12

Np Likeness Score: -1.32

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