3-(1-isobutyl-1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-amine

ID: ALA4516855

PubChem CID: 56941360

Max Phase: Preclinical

Molecular Formula: C18H24N6O

Molecular Weight: 340.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Cn1cc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)cn1

Standard InChI:  InChI=1S/C18H24N6O/c1-12(2)10-24-11-13(9-20-24)17-16-15(22-23-17)3-6-19-18(16)21-14-4-7-25-8-5-14/h3,6,9,11-12,14H,4-5,7-8,10H2,1-2H3,(H,19,21)(H,22,23)

Standard InChI Key:  MLGPDZDUXHZFHD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.2242  -22.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9334  -22.5505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9365  -23.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2312  -23.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2339  -24.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9437  -24.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6460  -23.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6493  -24.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4242  -24.8303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8999  -24.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4189  -23.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6682  -22.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2251  -21.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5167  -20.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8095  -21.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8152  -22.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5242  -22.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4414  -22.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4381  -21.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6598  -21.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1823  -22.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4040  -20.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9483  -20.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6926  -19.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7484  -20.1920    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
 22 23  1  0
 23 24  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4516855

   3-[1-(2-methylpropyl)pyrazol-4-yl]-N-(oxan-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: 340.43

Molecular Weight (Monoisotopic): 340.2012

AlogP: 3.07

#Rotatable Bonds: 5

Polar Surface Area: 80.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.01

CX Basic pKa: 7.28

CX LogP: 1.70

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -1.37

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