Ethyl 2-(4-(1-(2,4-difluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenoxy)-2-methylpropanoate

ID: ALA4760213

PubChem CID: 162657403

Max Phase: Preclinical

Molecular Formula: C23H20F2N4O4

Molecular Weight: 454.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C(C)(C)Oc1ccc(-c2nc3c(cnn3-c3ccc(F)cc3F)c(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C23H20F2N4O4/c1-4-32-22(31)23(2,3)33-15-8-5-13(6-9-15)19-27-20-16(21(30)28-19)12-26-29(20)18-10-7-14(24)11-17(18)25/h5-12H,4H2,1-3H3,(H,27,28,30)

Standard InChI Key:  ZDPNWLQVMBFQTE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.1138  -30.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242  -30.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473  -30.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461  -31.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9789  -31.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761  -30.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599  -29.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825  -29.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6027  -31.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8586  -32.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6674  -32.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2196  -31.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9566  -30.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3825  -27.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305  -31.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000  -31.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851  -30.9989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737  -31.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994  -32.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5064  -30.3328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9249  -33.1327    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629  -30.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
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  8 10  1  0
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 24 19  1  0
 16 19  1  0
 12 25  2  0
  5 26  1  0
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  2 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 24 31  1  0
 22 32  1  0
 29 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760213

   ---

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: 454.43

Molecular Weight (Monoisotopic): 454.1453

AlogP: 3.77

#Rotatable Bonds: 6

Polar Surface Area: 99.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.24

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.57

References

1. Gupta S,Rai AK,Pandey S,Singh LR,Kant R,Tamrakar AK,Sashidhara KV.  (2021)  Microwave-assisted efficient synthesis of pyrazole-fibrate derivatives as stimulators of glucose uptake in skeletal muscle cells.,  34  [PMID:33359606] [10.1016/j.bmcl.2020.127760]

Source

Source(1):

• Scientific Literature