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

ID: ALA4567108

PubChem CID: 155543889

Max Phase: Preclinical

Molecular Formula: C12H11N5

Molecular Weight: 225.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c2ccnc(Nc3cccnc3)c12

Standard InChI:  InChI=1S/C12H11N5/c1-8-11-10(17-16-8)4-6-14-12(11)15-9-3-2-5-13-7-9/h2-7H,1H3,(H,14,15)(H,16,17)

Standard InChI Key:  GVTHBONHGRBXAF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   29.2509   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9601   -3.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9632   -3.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2579   -4.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2606   -5.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9704   -5.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6727   -4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6760   -5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4509   -5.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9266   -4.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4456   -4.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6949   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2518   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5434   -1.4873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8362   -1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8419   -2.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5509   -3.1221    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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4567108

   ---

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: 225.25

Molecular Weight (Monoisotopic): 225.1014

AlogP: 2.40

#Rotatable Bonds: 2

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.86

CX Basic pKa: 5.93

CX LogP: 1.03

CX LogD: 1.00

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.70

Np Likeness Score: -1.80

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