SID24405075

ID: ALA1417607

PubChem CID: 16026618

Max Phase: Preclinical

Molecular Formula: C26H28N4O2

Molecular Weight: 428.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1nc(C)c2c(-c3ccccc3)cc(=O)n(C(C)C(=O)NCc3ccc(C)cc3)c21

Standard InChI:  InChI=1S/C26H28N4O2/c1-5-29-26-24(18(3)28-29)22(21-9-7-6-8-10-21)15-23(31)30(26)19(4)25(32)27-16-20-13-11-17(2)12-14-20/h6-15,19H,5,16H2,1-4H3,(H,27,32)

Standard InChI Key:  ZODPKUHZYJFTOL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -0.6124    0.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    0.3204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405    0.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    1.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954    2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    4.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    4.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    4.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -3.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -3.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -5.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2 16  2  0
  3  7  1  0
  3 11  1  0
  3 13  1  0
  4  5  1  0
  4  7  1  0
  4 15  1  0
  5 10  2  0
  6 16  1  0
  6 25  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  9 12  2  0
  9 14  1  0
 10 17  1  0
 11 12  1  0
 13 16  1  0
 13 20  1  0
 14 18  2  0
 14 19  1  0
 15 23  1  0
 18 21  1  0
 19 22  2  0
 21 24  2  0
 22 24  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 27 30  1  0
 28 31  2  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1417607

   2-(1-ethyl-3-methyl-6-oxo-4-phenylpyrazolo[3,4-b]pyridin-7-yl)-N-[(4-methylphenyl)methyl]propanamide

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: 428.54

Molecular Weight (Monoisotopic): 428.2212

AlogP: 4.38

#Rotatable Bonds: 6

Polar Surface Area: 68.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.00

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.36

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays