3'-(Pyrrolidine-1-sulfonyl)-5-trifluoromethyl-biphenyl-3-sulfonic acid [2-(3-fluoro-phenyl)-ethyl]-amide

ID: ALA4174135

PubChem CID: 145950181

Max Phase: Preclinical

Molecular Formula: C25H24F4N2O4S2

Molecular Weight: 556.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2cccc(S(=O)(=O)N3CCCC3)c2)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C25H24F4N2O4S2/c26-22-7-3-5-18(13-22)9-10-30-36(32,33)24-16-20(14-21(17-24)25(27,28)29)19-6-4-8-23(15-19)37(34,35)31-11-1-2-12-31/h3-8,13-17,30H,1-2,9-12H2

Standard InChI Key:  WXHFJVIEQIPEMU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4174135

   ---

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: 556.60

Molecular Weight (Monoisotopic): 556.1114

AlogP: 4.82

#Rotatable Bonds: 8

Polar Surface Area: 83.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.90

CX Basic pKa: ┄

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.80

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