N-{7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl}-2-(2-methyl-2H-1,2,3-triazol-4-yl)cyclopropane-1-carboxamide

ID: ALA5283143

Chembl Id: CHEMBL5283143

Max Phase: Preclinical

Molecular Formula: C26H31ClN6O3

Molecular Weight: 511.03

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1ncc(C2CC2C(=O)Nc2cc3cc(C4CCN(C5(C)COCC5O)CC4)c(Cl)cc3cn2)n1

Standard InChI:  InChI=1S/C26H31ClN6O3/c1-26(14-36-13-23(26)34)33-5-3-15(4-6-33)18-7-16-9-24(28-11-17(16)8-21(18)27)30-25(35)20-10-19(20)22-12-29-32(2)31-22/h7-9,11-12,15,19-20,23,34H,3-6,10,13-14H2,1-2H3,(H,28,30,35)

Standard InChI Key:  XYPFFOWTHJJFHP-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5283143

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Associated Targets(Human)

LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 511.03Molecular Weight (Monoisotopic): 510.2146AlogP: 3.09#Rotatable Bonds: 5
Polar Surface Area: 105.40Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.02CX Basic pKa: 7.80CX LogP: 2.24CX LogD: 1.70
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.54Np Likeness Score: -0.35

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