N-{7-chloro-6-[(3S,4S)-3-fluoro-1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl}spiro[2.2]pentane-1-carboxamide

ID: ALA5289583

Chembl Id: CHEMBL5289583

Max Phase: Preclinical

Molecular Formula: C25H29ClFN3O3

Molecular Weight: 473.98

Names and Identifiers

Canonical SMILES:  C[C@@]1(N2CC[C@@H](c3cc4cc(NC(=O)C5CC56CC6)ncc4cc3Cl)[C@H](F)C2)COC[C@@H]1O

Standard InChI:  InChI=1S/C25H29ClFN3O3/c1-24(13-33-12-21(24)31)30-5-2-16(20(27)11-30)17-6-14-8-22(28-10-15(14)7-19(17)26)29-23(32)18-9-25(18)3-4-25/h6-8,10,16,18,20-21,31H,2-5,9,11-13H2,1H3,(H,28,29,32)/t16-,18?,20+,21-,24+/m0/s1

Standard InChI Key:  KSAXYLANSHKGMU-DLTRTILVSA-N

Alternative Forms

1. Parent:

   

   ALA5289583

   ---

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: 473.98

Molecular Weight (Monoisotopic): 473.1881

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 74.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.02

CX Basic pKa: 6.31

CX LogP: 2.96

CX LogD: 2.92

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.70

Np Likeness Score: 0.19

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