N-{7-fluoro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl}-2-(pyridin-2-yl)cyclopropane-1-carboxamide

ID: ALA5266868

Chembl Id: CHEMBL5266868

Max Phase: Preclinical

Molecular Formula: C28H31FN4O3

Molecular Weight: 490.58

Names and Identifiers

Canonical SMILES:  CC1(N2CCC(c3cc4cc(NC(=O)C5CC5c5ccccn5)ncc4cc3F)CC2)COCC1O

Standard InChI:  InChI=1S/C28H31FN4O3/c1-28(16-36-15-25(28)34)33-8-5-17(6-9-33)20-10-18-12-26(31-14-19(18)11-23(20)29)32-27(35)22-13-21(22)24-4-2-3-7-30-24/h2-4,7,10-12,14,17,21-22,25,34H,5-6,8-9,13,15-16H2,1H3,(H,31,32,35)

Standard InChI Key:  HZPYQFHCWJKUCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266868

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 490.58

Molecular Weight (Monoisotopic): 490.2380

AlogP: 3.84

#Rotatable Bonds: 5

Polar Surface Area: 87.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.06

CX Basic pKa: 8.06

CX LogP: 2.81

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.57

Np Likeness Score: -0.33

References

1. Sabnis RW, Sabnis AR..  (2023)  Novel C-Linked Isoquinoline Amides as LRRK2 Inhibitors for Treating Parkinson's Disease.,  14  (6): [PMID:37312864] [10.1021/acsmedchemlett.3c00179]

Source

Source(1):

• Scientific Literature