2-(benzyloxy)-5-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyridazin-4-yl)benzamide

ID: ALA4532879

Chembl Id: CHEMBL4532879

PubChem CID: 155547476

Max Phase: Preclinical

Molecular Formula: C24H25N5O2

Molecular Weight: 415.50

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CC2(C1)CN(c1ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c1)C2

Standard InChI:  InChI=1S/C24H25N5O2/c1-28-14-24(15-28)16-29(17-24)20-7-8-22(31-13-18-5-3-2-4-6-18)21(11-20)23(30)27-19-9-10-25-26-12-19/h2-12H,13-17H2,1H3,(H,25,27,30)

Standard InChI Key:  ZDANGRFLDGYBKN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4532879

    ---

Associated Targets(Human)

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

Associated Targets(non-human)

MDCK-MDR1 (146 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 415.50Molecular Weight (Monoisotopic): 415.2008AlogP: 3.06#Rotatable Bonds: 6
Polar Surface Area: 70.59Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.78CX Basic pKa: 7.68CX LogP: 2.07CX LogD: 1.60
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.67Np Likeness Score: -1.16

References

1. Ding X, Stasi LP, Dai X, Long K, Peng C, Zhao B, Wang H, Sun C, Hu H, Wan Z, Jandu KS, Philps OJ, Chen Y, Wang L, Liu Q, Edge C, Li Y, Dong K, Guan X, Tattersall FD, Reith AD, Ren F..  (2019)  5-Substituted-N-pyridazinylbenzamides as potent and selective LRRK2 inhibitors: Improved brain unbound fraction enables efficacy.,  29  (2): [PMID:30522952] [10.1016/j.bmcl.2018.11.054]

Source