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

ID: ALA4537851

PubChem CID: 59618977

Max Phase: Preclinical

Molecular Formula: C11H14N4O

Molecular Weight: 218.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c2ccnc(N3CCOCC3)c12

Standard InChI:  InChI=1S/C11H14N4O/c1-8-10-9(14-13-8)2-3-12-11(10)15-4-6-16-7-5-15/h2-3H,4-7H2,1H3,(H,13,14)

Standard InChI Key:  JERUZLPFVBXVJO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.9167   -7.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176   -7.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -6.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -7.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -8.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -8.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -9.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -9.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191  -10.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289  -10.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -9.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345  -10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7094  -10.6821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851  -10.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040   -9.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -8.5873    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  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 12  1  0
 11  7  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537851

   1h-Pyrazolo[4,3-c]pyridine,3-methyl-4-(4-morpholinyl)-

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: 218.26

Molecular Weight (Monoisotopic): 218.1168

AlogP: 1.10

#Rotatable Bonds: 1

Polar Surface Area: 54.04

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.90

CX Basic pKa: 7.03

CX LogP: 0.60

CX LogD: 0.53

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: -1.88

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