4-(4-(4-(tetrahydro-2H-pyran-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl)pyridin-2-yl)morpholine

ID: ALA4460272

Chembl Id: CHEMBL4460272

PubChem CID: 56940772

Max Phase: Preclinical

Molecular Formula: C20H23N5O3

Molecular Weight: 381.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc(N2CCOCC2)n1

Standard InChI:  InChI=1S/C20H23N5O3/c1-5-21-17(25-7-11-27-12-8-25)13-14(1)19-18-16(23-24-19)2-6-22-20(18)28-15-3-9-26-10-4-15/h1-2,5-6,13,15H,3-4,7-12H2,(H,23,24)

Standard InChI Key:  MQHXGJFBGIRZNL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460272

   4-[4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyridin-2-yl]morpholine

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: 381.44

Molecular Weight (Monoisotopic): 381.1801

AlogP: 2.41

#Rotatable Bonds: 4

Polar Surface Area: 85.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.64

CX Basic pKa: 4.95

CX LogP: 1.78

CX LogD: 1.75

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.74

Np Likeness Score: -1.23

References

1. Shore DGM, Sweeney ZK, Beresford A, Chan BK, Chen H, Drummond J, Gill A, Kleinheinz T, Liu X, Medhurst AD, McIver EG, Moffat JG, Zhu H, Estrada AA..  (2019)  Discovery of potent azaindazole leucine-rich repeat kinase 2 (LRRK2) inhibitors possessing a key intramolecular hydrogen bond - Part 2.,  29  (4): [PMID:30522953] [10.1016/j.bmcl.2018.10.017]

2. 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