N-cyclohexyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-amine

ID: ALA4560505

PubChem CID: 59618916

Max Phase: Preclinical

Molecular Formula: C16H20N6

Molecular Weight: 296.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2n[nH]c3ccnc(NC4CCCCC4)c23)cn1

Standard InChI:  InChI=1S/C16H20N6/c1-22-10-11(9-18-22)15-14-13(20-21-15)7-8-17-16(14)19-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,17,19)(H,20,21)

Standard InChI Key:  MVLQAZGLOMPEKO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   15.8002  -21.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5095  -22.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5126  -22.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073  -23.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8100  -24.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5198  -24.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2221  -23.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2254  -24.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0003  -24.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4759  -23.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9949  -23.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2443  -22.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8011  -20.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927  -20.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3856  -20.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3913  -21.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1003  -22.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0174  -22.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0141  -21.2106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2358  -20.9612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7583  -21.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9801  -20.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  8  1  0
  7  3  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 12  2  0
 20 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4560505

   N-cyclohexyl-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-amine

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: 296.38

Molecular Weight (Monoisotopic): 296.1749

AlogP: 3.10

#Rotatable Bonds: 3

Polar Surface Area: 71.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.01

CX Basic pKa: 7.28

CX LogP: 2.29

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.66

References

1. Osborne J, Birchall K, Tsagris DJ, Lewis SJ, Smiljanic-Hurley E, Taylor DL, Levy A, Alessi DR, McIver EG..  (2019)  Discovery of potent and selective 5-azaindazole inhibitors of leucine-rich repeat kinase 2 (LRRK2) - Part 1.,  29  (4): [PMID:30554956] [10.1016/j.bmcl.2018.11.058]

Source

Source(1):

• Scientific Literature