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

ID: ALA4589022

Chembl Id: CHEMBL4589022

PubChem CID: 68069685

Max Phase: Preclinical

Molecular Formula: C17H21N5O2

Molecular Weight: 327.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cn1

Standard InChI:  InChI=1S/C17H21N5O2/c1-11(2)22-10-12(9-19-22)16-15-14(20-21-16)3-6-18-17(15)24-13-4-7-23-8-5-13/h3,6,9-11,13H,4-5,7-8H2,1-2H3,(H,20,21)

Standard InChI Key:  GTZLHQRTLMJWDH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4589022

   4-(oxan-4-yloxy)-3-(1-propan-2-ylpyrazol-4-yl)-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: 327.39

Molecular Weight (Monoisotopic): 327.1695

AlogP: 2.96

#Rotatable Bonds: 4

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: 1.71

CX LogD: 1.67

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: -1.21

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