N-[2-(3-Fluoro-phenyl)-ethyl]-3-(1H-indol-2-yl)-5-trifluoromethyl-benzenesulfonamide

ID: ALA4173450

PubChem CID: 145951212

Max Phase: Preclinical

Molecular Formula: C23H18F4N2O2S

Molecular Weight: 462.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2cc3ccccc3[nH]2)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C23H18F4N2O2S/c24-19-6-3-4-15(10-19)8-9-28-32(30,31)20-12-17(11-18(14-20)23(25,26)27)22-13-16-5-1-2-7-21(16)29-22/h1-7,10-14,28-29H,8-9H2

Standard InChI Key:  QNSFLYYXXIZBAF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   36.2852  -26.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1109  -26.2079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.6996  -25.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4042  -27.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.8336  -27.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.6829  -25.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6912  -28.2604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.5450  -28.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6390  -29.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.3004  -28.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8522  -28.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4417  -29.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8467  -30.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6661  -30.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0789  -29.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6674  -28.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 24  1  0
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 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4173450

   ---

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: 462.47

Molecular Weight (Monoisotopic): 462.1025

AlogP: 5.51

#Rotatable Bonds: 6

Polar Surface Area: 61.96

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.87

CX Basic pKa: ┄

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.60

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