4-ethoxy-3-methyl-1H-pyrazolo[4,3-c]pyridine

ID: ALA4552576

Cas Number: 1246347-18-1

PubChem CID: 46912641

Max Phase: Preclinical

Molecular Formula: C9H11N3O

Molecular Weight: 177.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1nccc2[nH]nc(C)c12

Standard InChI:  InChI=1S/C9H11N3O/c1-3-13-9-8-6(2)11-12-7(8)4-5-10-9/h4-5H,3H2,1-2H3,(H,11,12)

Standard InChI Key:  OERZHHDOKLCGJB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   32.5527  -14.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2619  -14.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2650  -15.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5597  -16.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5624  -17.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2722  -17.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9745  -16.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9778  -17.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7527  -17.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2284  -16.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7473  -15.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9967  -15.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5496  -13.7539    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
M  END

Alternative Forms

1. Parent:

   

   ALA4552576

   4-Ethoxy-3-methyl-1h-pyrazolo[4,3-c]pyridine

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: 177.21

Molecular Weight (Monoisotopic): 177.0902

AlogP: 1.67

#Rotatable Bonds: 2

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.14

CX Basic pKa: 3.64

CX LogP: 1.00

CX LogD: 1.00

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.76

Np Likeness Score: -1.77

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