SID162403665

ID: ALA3188965

PubChem CID: 70724038

Max Phase: Preclinical

Molecular Formula: C21H25N5

Molecular Weight: 347.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2cc(N3CCC(N4CCCC4)CC3)n3nccc3n2)cc1

Standard InChI:  InChI=1S/C21H25N5/c1-2-6-17(7-3-1)19-16-21(26-20(23-19)8-11-22-26)25-14-9-18(10-15-25)24-12-4-5-13-24/h1-3,6-8,11,16,18H,4-5,9-10,12-15H2

Standard InChI Key:  WZIZCZWKFZHMGR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.7530   -0.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -0.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -1.6359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -0.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    1.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  6  1  0
  1  7  1  0
  2  6  1  0
  2 12  1  0
  2 13  1  0
  3  7  1  0
  3  8  2  0
  4 15  2  0
  5 14  1  0
  5 20  1  0
  5 21  1  0
  6  9  2  0
  7 11  2  0
  8  9  1  0
  8 10  1  0
 10 18  2  0
 10 19  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 16  1  0
 14 17  1  0
 18 22  1  0
 19 23  2  0
 20 24  1  0
 21 25  1  0
 22 26  2  0
 23 26  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3188965

   5-Phenyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine

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: 347.47

Molecular Weight (Monoisotopic): 347.2110

AlogP: 3.46

#Rotatable Bonds: 3

Polar Surface Area: 36.67

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.84

CX LogP: 3.32

CX LogD: 0.91

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -1.59

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays