5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxy-2-naphthyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

ID: ALA5092308

PubChem CID: 153192059

Max Phase: Preclinical

Molecular Formula: C19H17FN4O4S

Molecular Weight: 416.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CN(c2c(O)cc3ccc(-c4cnn(CC5CC5)c4)cc3c2F)S(=O)(=O)N1

Standard InChI:  InChI=1S/C19H17FN4O4S/c20-18-15-5-12(14-7-21-23(9-14)8-11-1-2-11)3-4-13(15)6-16(25)19(18)24-10-17(26)22-29(24,27)28/h3-7,9,11,25H,1-2,8,10H2,(H,22,26)

Standard InChI Key:  WIFWJQAGHBRNHU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   41.2170   -2.5209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   41.0047   -1.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5739   -3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5728   -4.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2875   -5.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2857   -3.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0012   -3.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0019   -4.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7173   -5.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4322   -4.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4275   -3.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7116   -3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1385   -3.3452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8943   -3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4426   -3.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0257   -2.3476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.2636   -3.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7072   -2.5322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.1483   -5.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.8638   -3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7774   -2.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9704   -2.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5580   -3.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1103   -3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6346   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8141   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1489   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0628   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  0
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 16 18  2  0
 13 19  1  0
 11 20  1  0
 21 22  2  0
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 24 25  2  0
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  4 21  1  0
 23 26  1  0
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 28 27  1  0
 29 28  1  0
 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5092308

   ---

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: 416.43

Molecular Weight (Monoisotopic): 416.0955

AlogP: 2.14

#Rotatable Bonds: 4

Polar Surface Area: 104.53

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.77

CX Basic pKa: 1.76

CX LogP: 1.49

CX LogD: 0.49

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -0.79

References

1. Abdel-Magid AF..  (2022)  The Inhibitors of Protein Tyrosine Phosphatase Nonreceptor Type 2 (PTPN2) as Potential Enhancers of Cancer Immunotherapy and Type 1 (PTPN1) as Treatment of Metabolic Diseases.,  13  (1.0): [PMID:35059117] [10.1021/acsmedchemlett.1c00678]

Source

Source(1):

• Scientific Literature