2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)-1H-indene

ID: ALA4533150

PubChem CID: 155547155

Max Phase: Preclinical

Molecular Formula: C22H17FO2S

Molecular Weight: 364.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)Cc3ccccc32)cc1

Standard InChI:  InChI=1S/C22H17FO2S/c1-26(24,25)19-12-8-16(9-13-19)22-20-5-3-2-4-17(20)14-21(22)15-6-10-18(23)11-7-15/h2-13H,14H2,1H3

Standard InChI Key:  AHRMEDCMOGKIPB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   24.7191  -10.1980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.8931  -10.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4189  -13.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4178  -14.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1336  -14.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8483  -13.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1318  -12.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5244  -12.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3061  -13.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5320  -11.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8649  -10.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1485  -10.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7196   -9.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7018  -14.4731    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.3185  -11.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7903  -12.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6034  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9459  -11.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4650  -10.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6535  -10.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0
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  7  8  1  0
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  9  4  1  0
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 12 13  1  0
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 14  2  1  0
  2 19  1  0
  5 20  1  0
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 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4533150

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.44

Molecular Weight (Monoisotopic): 364.0933

AlogP: 4.74

#Rotatable Bonds: 3

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -0.61

References

1. Ramajayam R..  (2019)  Medicinal chemistry of vicinal diaryl scaffold: A mini review.,  162  [PMID:30396033] [10.1016/j.ejmech.2018.10.054]

Source

Source(1):

• Scientific Literature