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

ID: ALA4536900

PubChem CID: 46912329

Max Phase: Preclinical

Molecular Formula: C14H13ClN4

Molecular Weight: 272.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c2ccnc(NCc3ccc(Cl)cc3)c12

Standard InChI:  InChI=1S/C14H13ClN4/c1-9-13-12(19-18-9)6-7-16-14(13)17-8-10-2-4-11(15)5-3-10/h2-7H,8H2,1H3,(H,16,17)(H,18,19)

Standard InChI Key:  ONQCVWNDKNOILT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.9755   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -2.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -3.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -3.0559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -1.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077   -2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -3.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -3.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -4.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172   -3.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205   -3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954   -4.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7711   -3.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -2.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5395   -2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 15  1  0
 14 10  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4536900

   N-[(4-chlorophenyl)methyl]-3-methyl-2H-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: 272.74

Molecular Weight (Monoisotopic): 272.0829

AlogP: 3.53

#Rotatable Bonds: 3

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.98

CX Basic pKa: 7.21

CX LogP: 2.50

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -1.57

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