3-(2,2'-bithiophen-5-yl)-N-(3-fluorophenethyl)-5-(trifluoromethyl)benzenesulfonamide

ID: ALA4161318

PubChem CID: 145959430

Max Phase: Preclinical

Molecular Formula: C23H17F4NO2S3

Molecular Weight: 511.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2ccc(-c3cccs3)s2)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C23H17F4NO2S3/c24-18-4-1-3-15(11-18)8-9-28-33(29,30)19-13-16(12-17(14-19)23(25,26)27)20-6-7-22(32-20)21-5-2-10-31-21/h1-7,10-14,28H,8-9H2

Standard InChI Key:  RBKQHDPHYQYDQR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4161318

   ---

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: 511.59

Molecular Weight (Monoisotopic): 511.0358

AlogP: 6.82

#Rotatable Bonds: 7

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.85

CX Basic pKa: ┄

CX LogP: 6.68

CX LogD: 6.68

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -1.73

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