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

ID: ALA5273196

Chembl Id: CHEMBL5273196

Max Phase: Preclinical

Molecular Formula: C26H29ClN4O3

Molecular Weight: 481.00

Names and Identifiers

Canonical SMILES:  CC1(N2CCC(c3cc4cc(NC(=O)Cc5ccncc5)ncc4cc3Cl)CC2)COCC1O

Standard InChI:  InChI=1S/C26H29ClN4O3/c1-26(16-34-15-23(26)32)31-8-4-18(5-9-31)21-11-19-13-24(29-14-20(19)12-22(21)27)30-25(33)10-17-2-6-28-7-3-17/h2-3,6-7,11-14,18,23,32H,4-5,8-10,15-16H2,1H3,(H,29,30,33)

Standard InChI Key:  FJNNPJBYAYQEQG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273196

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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: 481.00

Molecular Weight (Monoisotopic): 480.1928

AlogP: 3.79

#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: 12.01

CX Basic pKa: 7.80

CX LogP: 2.78

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -0.36

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