5-Trifluoromethyl-2'-(3-trifluoromethyl-phenoxymethyl)-biphenyl-3-sulfonic acid [2-(3-fluoro-phenyl)-ethyl]-amide

ID: ALA4169245

PubChem CID: 145955071

Max Phase: Preclinical

Molecular Formula: C29H22F7NO3S

Molecular Weight: 597.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C29H22F7NO3S/c30-24-8-3-5-19(13-24)11-12-37-41(38,39)26-15-21(14-23(17-26)29(34,35)36)27-10-2-1-6-20(27)18-40-25-9-4-7-22(16-25)28(31,32)33/h1-10,13-17,37H,11-12,18H2

Standard InChI Key:  CWQLLFSYJQEAJG-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4169245

   ---

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: 597.55

Molecular Weight (Monoisotopic): 597.1209

AlogP: 7.63

#Rotatable Bonds: 9

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.90

CX Basic pKa: ┄

CX LogP: 7.93

CX LogD: 7.93

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -1.33

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