N-(4-amino-3-(trifluoromethyl)phenyl)biphenyl-4-sulfonamide

ID: ALA4744260

PubChem CID: 162645736

Max Phase: Preclinical

Molecular Formula: C19H15F3N2O2S

Molecular Weight: 392.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C19H15F3N2O2S/c20-19(21,22)17-12-15(8-11-18(17)23)24-27(25,26)16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12,24H,23H2

Standard InChI Key:  NAZYSPXPKMRCHP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.9898  -20.8920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809  -21.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082  -20.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070  -21.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1151  -22.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247  -21.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219  -20.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133  -20.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004  -20.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849  -20.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884  -19.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814  -19.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728  -19.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756  -20.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832  -20.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331  -22.1185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149  -22.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071  -23.3461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8225  -23.3465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071  -23.7522    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645  -19.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636  -18.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561  -18.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481  -18.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520  -19.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601  -19.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
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  6  7  2  0
  7  8  1  0
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  9  4  1  0
  4 10  1  0
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  2 11  1  0
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  7 17  1  0
  6 18  1  0
 18 19  1  0
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 14 22  1  0
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 27 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744260

   ---

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: 392.40

Molecular Weight (Monoisotopic): 392.0806

AlogP: 4.76

#Rotatable Bonds: 4

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.26

CX Basic pKa: 2.37

CX LogP: 4.16

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.36

References

1. Xu F,Zhao Y,Zhou H,Li C,Zhang X,Hou T,Qu L,Wei L,Wang J,Liu Y,Liang X.  (2020)  Synthesis and evaluation of 3-(4-(phenoxymethyl)phenyl)propanoic acid and N-phenylbenzenesulfonamide derivatives as FFA4 agonists.,  30  (24): [PMID:33127539] [10.1016/j.bmcl.2020.127650]

Source

Source(1):

• Scientific Literature