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

ID: ALA4761773

PubChem CID: 162660109

Max Phase: Preclinical

Molecular Formula: C24H24N4O5

Molecular Weight: 448.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C(C)(C)Oc1ccc(-c2nc3c(cnn3-c3ccc(OC)cc3)c(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C24H24N4O5/c1-5-32-23(30)24(2,3)33-18-10-6-15(7-11-18)20-26-21-19(22(29)27-20)14-25-28(21)16-8-12-17(31-4)13-9-16/h6-14H,5H2,1-4H3,(H,26,27,29)

Standard InChI Key:  FIVAUDOKVCNIIO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.7362  -23.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1465  -23.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1695  -23.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1684  -23.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8839  -24.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6010  -23.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5981  -23.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8821  -22.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3087  -22.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0257  -23.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7321  -21.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5198  -22.9429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2245  -24.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4805  -25.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2890  -25.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8412  -24.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5824  -23.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0085  -20.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4528  -24.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0226  -24.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3118  -23.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5963  -24.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0219  -25.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5467  -26.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0006  -26.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8849  -23.9426    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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 23 24  2  0
 24 19  1  0
 16 19  1  0
 12 25  2  0
  5 26  1  0
 26  2  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 22 31  1  0
 31 32  1  0
 29 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761773

   ---

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: 448.48

Molecular Weight (Monoisotopic): 448.1747

AlogP: 3.50

#Rotatable Bonds: 7

Polar Surface Area: 108.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.24

CX Basic pKa: ┄

CX LogP: 3.47

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.24

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