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

ID: ALA4751733

PubChem CID: 162652929

Max Phase: Preclinical

Molecular Formula: C23H21FN4O4

Molecular Weight: 436.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C(C)Oc1ccc(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)n2C)cc1

Standard InChI:  InChI=1S/C23H21FN4O4/c1-4-31-23(30)14(2)32-18-11-5-15(6-12-18)20-26-21-19(22(29)27(20)3)13-25-28(21)17-9-7-16(24)8-10-17/h5-14H,4H2,1-3H3

Standard InChI Key:  QIRQYEFCARSTPC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.7672   -8.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2098  -12.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4946  -12.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7787  -12.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0676  -12.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3518  -12.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7781  -13.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3107  -14.3608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 27 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4751733

   ---

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: 436.44

Molecular Weight (Monoisotopic): 436.1547

AlogP: 3.26

#Rotatable Bonds: 6

Polar Surface Area: 88.24

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.81

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