2-(benzyloxy)-5-morpholino-N-(pyridazin-4-yl)benzamide

ID: ALA4457647

Chembl Id: CHEMBL4457647

PubChem CID: 155525803

Max Phase: Preclinical

Molecular Formula: C22H22N4O3

Molecular Weight: 390.44

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccnnc1)c1cc(N2CCOCC2)ccc1OCc1ccccc1

Standard InChI:  InChI=1S/C22H22N4O3/c27-22(25-18-8-9-23-24-15-18)20-14-19(26-10-12-28-13-11-26)6-7-21(20)29-16-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2,(H,23,25,27)

Standard InChI Key:  ABAQMTMQQSSUGL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4457647

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Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1I2 Tchem Pregnane X receptor (6667 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALB Tchem Serum albumin (2651 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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: 390.44Molecular Weight (Monoisotopic): 390.1692AlogP: 3.14#Rotatable Bonds: 6
Polar Surface Area: 76.58Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.78CX Basic pKa: 2.75CX LogP: 2.32CX LogD: 2.32
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.70Np Likeness Score: -1.62

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