4-Bromo-N-(3-(5-(2,6-difluoro-3-hydroxybenzoyl)thiophene-2-yl)-phenyl)-2-trifluoromethoxybenzenesulfonamide

ID: ALA3629585

PubChem CID: 122194410

Max Phase: Preclinical

Molecular Formula: C24H13BrF5NO5S2

Molecular Weight: 634.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2)s1)c1c(F)ccc(O)c1F

Standard InChI:  InChI=1S/C24H13BrF5NO5S2/c25-13-4-9-20(17(11-13)36-24(28,29)30)38(34,35)31-14-3-1-2-12(10-14)18-7-8-19(37-18)23(33)21-15(26)5-6-16(32)22(21)27/h1-11,31-32H

Standard InChI Key:  FUEBVUVFPJRPIE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3629585

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 634.40

Molecular Weight (Monoisotopic): 632.9339

AlogP: 7.09

#Rotatable Bonds: 7

Polar Surface Area: 92.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.81

CX Basic pKa: ┄

CX LogP: 7.66

CX LogD: 6.99

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -1.32

References

1. Abdelsamie AS, Bey E, Gargano EM, van Koppen CJ, Empting M, Frotscher M..  (2015)  Towards the evaluation in an animal disease model: Fluorinated 17β-HSD1 inhibitors showing strong activity towards both the human and the rat enzyme.,  103  [PMID:26322835] [10.1016/j.ejmech.2015.08.030]

Source

Source(1):

• Scientific Literature