SID24404692

ID: ALA1525476

PubChem CID: 16026241

Max Phase: Preclinical

Molecular Formula: C21H24FN5O2

Molecular Weight: 397.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2c1c(C)nn2C

Standard InChI:  InChI=1S/C21H24FN5O2/c1-14-12-18(28)27(21-20(14)15(2)23-24(21)3)13-19(29)26-10-8-25(9-11-26)17-6-4-16(22)5-7-17/h4-7,12H,8-11,13H2,1-3H3

Standard InChI Key:  FUPFZEXYKYISAI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -1.1874    1.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    0.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163    1.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154    1.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003    2.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -0.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -2.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308    1.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308    2.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1874   -1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163   -1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163   -3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -4.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163   -4.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0
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  6 11  2  0
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  9 10  2  0
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 15 16  1  0
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 27 28  2  0
 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1525476

   7-[2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,4-trimethylpyrazolo[3,4-b]pyridin-6-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 397.45

Molecular Weight (Monoisotopic): 397.1914

AlogP: 1.84

#Rotatable Bonds: 3

Polar Surface Area: 63.37

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.84

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -1.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays