3-Dibenzofuran-4-yl-N-[2-(3-fluoro-phenyl)-ethyl]-5-trifluoromethyl-benzenesulfonamide

ID: ALA4169644

PubChem CID: 145953276

Max Phase: Preclinical

Molecular Formula: C27H19F4NO3S

Molecular Weight: 513.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2cccc3c2oc2ccccc23)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C27H19F4NO3S/c28-20-6-3-5-17(13-20)11-12-32-36(33,34)21-15-18(14-19(16-21)27(29,30)31)22-8-4-9-24-23-7-1-2-10-25(23)35-26(22)24/h1-10,13-16,32H,11-12H2

Standard InChI Key:  WJUNCQQUENYRLK-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4169644

   ---

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: 513.51

Molecular Weight (Monoisotopic): 513.1022

AlogP: 6.93

#Rotatable Bonds: 6

Polar Surface Area: 59.31

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.87

CX Basic pKa: ┄

CX LogP: 6.66

CX LogD: 6.66

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.09

References

1. Giordano A, Forte G, Massimo L, Riccio R, Bifulco G, Di Micco S..  (2018)  Discovery of new erbB4 inhibitors: Repositioning an orphan chemical library by inverse virtual screening.,  152  [PMID:29730188] [10.1016/j.ejmech.2018.04.018]

Source

Source(1):

• Scientific Literature