2-(5-((3-(2-ethylphenyl)-4-methoxynaphthalene)-1-sulfonamido)-2-fluorophenyl)acetic acid

ID: ALA4877441

PubChem CID: 164627490

Max Phase: Preclinical

Molecular Formula: C27H24FNO5S

Molecular Weight: 493.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccccc1-c1cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc2c1OC

Standard InChI:  InChI=1S/C27H24FNO5S/c1-3-17-8-4-5-9-20(17)23-16-25(21-10-6-7-11-22(21)27(23)34-2)35(32,33)29-19-12-13-24(28)18(14-19)15-26(30)31/h4-14,16,29H,3,15H2,1-2H3,(H,30,31)

Standard InChI Key:  DPYYLXZATUSSII-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.9651  -24.0700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737  -24.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776  -22.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765  -22.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2719  -27.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6819  -26.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  7 22  1  0
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 12 28  1  0
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 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877441

   ---

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: 493.56

Molecular Weight (Monoisotopic): 493.1359

AlogP: 5.64

#Rotatable Bonds: 8

Polar Surface Area: 92.70

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.62

CX Basic pKa: ┄

CX LogP: 5.68

CX LogD: 2.22

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.70

References

1. He YL, Chen MT, Wang T, Zhang MM, Li YX, Wang HY, Ding N..  (2021)  Development of FABP4/5 inhibitors with potential therapeutic effect on type 2 Diabetes Mellitus.,  224  [PMID:34332399] [10.1016/j.ejmech.2021.113720]

Source

Source(1):

• Scientific Literature