5-chloro-N-{7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl}-1-cyclopropyl-1H-pyrazole-4-carboxamide

ID: ALA5283649

Chembl Id: CHEMBL5283649

Max Phase: Preclinical

Molecular Formula: C26H29Cl2N5O3

Molecular Weight: 530.46

Names and Identifiers

Canonical SMILES:  CC1(N2CCC(c3cc4cc(NC(=O)c5cnn(C6CC6)c5Cl)ncc4cc3Cl)CC2)COCC1O

Standard InChI:  InChI=1S/C26H29Cl2N5O3/c1-26(14-36-13-22(26)34)32-6-4-15(5-7-32)19-8-16-10-23(29-11-17(16)9-21(19)27)31-25(35)20-12-30-33(24(20)28)18-2-3-18/h8-12,15,18,22,34H,2-7,13-14H2,1H3,(H,29,31,35)

Standard InChI Key:  CCIYBLLXGUWHFX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283649

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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: 530.46

Molecular Weight (Monoisotopic): 529.1647

AlogP: 4.65

#Rotatable Bonds: 5

Polar Surface Area: 92.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.12

CX Basic pKa: 7.80

CX LogP: 3.23

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: -0.53

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