3-(1-isobutyl-1H-pyrazol-4-yl)-4-(tetrahydro-2H-pyran-4-yloxy)-1H-pyrazolo[4,3-c]pyridine

ID: ALA4561299

PubChem CID: 66829086

Max Phase: Preclinical

Molecular Formula: C18H23N5O2

Molecular Weight: 341.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Cn1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cn1

Standard InChI:  InChI=1S/C18H23N5O2/c1-12(2)10-23-11-13(9-20-23)17-16-15(21-22-17)3-6-19-18(16)25-14-4-7-24-8-5-14/h3,6,9,11-12,14H,4-5,7-8,10H2,1-2H3,(H,21,22)

Standard InChI Key:  KCFQAQXDEVLJKQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   21.9250   -3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6343   -3.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6374   -4.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9321   -5.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9348   -5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6446   -6.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3469   -5.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3502   -5.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1251   -6.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6007   -5.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1197   -4.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3691   -4.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9259   -2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2175   -2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5104   -2.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5161   -3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2251   -3.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1423   -3.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1389   -2.9889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3607   -2.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8831   -3.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1049   -1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6492   -1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4492   -1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3934   -0.5777    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:

   

   ALA4561299

   3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-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: 341.42

Molecular Weight (Monoisotopic): 341.1852

AlogP: 3.04

#Rotatable Bonds: 5

Polar Surface Area: 77.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.38

CX Basic pKa: 3.61

CX LogP: 2.18

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.18

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