2-(4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl)-N-(1H-pyrazolo[3,4-b]pyridin-3-yl)acetamide

ID: ALA4474224

PubChem CID: 155536886

Max Phase: Preclinical

Molecular Formula: C18H20N10O

Molecular Weight: 392.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CCN(CC(=O)Nc3n[nH]c4ncccc34)CC2)n2ncnc2n1

Standard InChI:  InChI=1S/C18H20N10O/c1-12-9-15(28-18(22-12)20-11-21-28)27-7-5-26(6-8-27)10-14(29)23-17-13-3-2-4-19-16(13)24-25-17/h2-4,9,11H,5-8,10H2,1H3,(H2,19,23,24,25,29)

Standard InChI Key:  KSQYZELCKVEQEJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   40.1971   -4.8604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.9052   -4.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8976   -3.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.6207   -4.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3288   -4.4280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0392   -4.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7451   -4.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7417   -3.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0263   -3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3183   -3.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4513   -3.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1604   -3.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8695   -3.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8654   -2.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.2047   -5.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6321   -6.9409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.8773   -6.1573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8066   -6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5495   -6.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7477   -6.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2063   -6.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4682   -7.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2694   -7.5610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.4378   -2.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.1480   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9716   -1.1516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.1523   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8210   -1.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.5833   -3.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 25  1  0
 24 11  1  0
  1 15  1  0
 15 19  1  0
 18 16  1  0
 16 17  1  0
 17 15  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 13 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474224

   ---

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: 392.43

Molecular Weight (Monoisotopic): 392.1822

AlogP: 0.46

#Rotatable Bonds: 4

Polar Surface Area: 120.23

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.49

CX Basic pKa: 5.82

CX LogP: 0.37

CX LogD: 0.35

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -2.59

References

1. Umar T, Shalini S, Raza MK, Gusain S, Kumar J, Seth P, Tiwari M, Hoda N..  (2019)  A multifunctional therapeutic approach: Synthesis, biological evaluation, crystal structure and molecular docking of diversified 1H-pyrazolo[3,4-b]pyridine derivatives against Alzheimer's disease.,  175  [PMID:31055149] [10.1016/j.ejmech.2019.04.038]

Source

Source(1):

• Scientific Literature