2-(4-hydroxy-2-oxo-1,6-diphenyl-1,2-dihydropyridin-3-ylthio)benzoic acid

ID: ALA4789081

PubChem CID: 54679812

Max Phase: Preclinical

Molecular Formula: C24H17NO4S

Molecular Weight: 415.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccccc1Sc1c(O)cc(-c2ccccc2)n(-c2ccccc2)c1=O

Standard InChI:  InChI=1S/C24H17NO4S/c26-20-15-19(16-9-3-1-4-10-16)25(17-11-5-2-6-12-17)23(27)22(20)30-21-14-8-7-13-18(21)24(28)29/h1-15,26H,(H,28,29)

Standard InChI Key:  SQTJYPQVUHOFMI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.3700   -7.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753   -7.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3700   -5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3700   -5.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7842   -5.8421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7824   -7.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9021   -6.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1958   -5.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1959   -5.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9036   -4.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4882   -4.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3682   -9.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0782   -9.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0751   -8.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9586   -7.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500   -7.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5434   -7.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5441   -8.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2574   -8.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9611   -8.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  3 19  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  2 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4789081

   2-(4-Hydroxy-2-oxo-1,6-diphenylpyridin-3-yl)sulfanylbenzoic acid

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: 415.47

Molecular Weight (Monoisotopic): 415.0878

AlogP: 5.06

#Rotatable Bonds: 5

Polar Surface Area: 79.53

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.29

CX Basic pKa: ┄

CX LogP: 4.49

CX LogD: 0.87

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -0.59

References

1. Hou X,Sun JP,Ge L,Liang X,Li K,Zhang Y,Fang H.  (2020)  Inhibition of striatal-enriched protein tyrosine phosphatase by targeting computationally revealed cryptic pockets.,  190  [PMID:32078861] [10.1016/j.ejmech.2020.112131]

Source

Source(1):

• Scientific Literature