2-(benzyloxy)-N-(pyridazin-4-yl)-5-(pyrrolidin-1-yl)benzamide

ID: ALA4443245

Chembl Id: CHEMBL4443245

PubChem CID: 155516354

Max Phase: Preclinical

Molecular Formula: C22H22N4O2

Molecular Weight: 374.44

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccnnc1)c1cc(N2CCCC2)ccc1OCc1ccccc1

Standard InChI:  InChI=1S/C22H22N4O2/c27-22(25-18-10-11-23-24-15-18)20-14-19(26-12-4-5-13-26)8-9-21(20)28-16-17-6-2-1-3-7-17/h1-3,6-11,14-15H,4-5,12-13,16H2,(H,23,25,27)

Standard InChI Key:  NFLFGUDQEHTUPE-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4443245

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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

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: 374.44Molecular Weight (Monoisotopic): 374.1743AlogP: 3.91#Rotatable Bonds: 6
Polar Surface Area: 67.35Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.78CX Basic pKa: 4.46CX LogP: 2.95CX LogD: 2.95
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.71Np Likeness Score: -1.50

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