4-Morpholino-2-(pyrrolidin-1-yl)aniline

ID: ALA5186940

Chembl Id: CHEMBL5186940

PubChem CID: 168278630

Max Phase: Preclinical

Molecular Formula: C14H21N3O

Molecular Weight: 247.34

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ccc(N2CCOCC2)cc1N1CCCC1

Standard InChI:  InChI=1S/C14H21N3O/c15-13-4-3-12(16-7-9-18-10-8-16)11-14(13)17-5-1-2-6-17/h3-4,11H,1-2,5-10,15H2

Standard InChI Key:  CQVIRZRGHKMRKJ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5186940

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Associated Targets(Human)

LGMN Tchem Legumain (255 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: 247.34Molecular Weight (Monoisotopic): 247.1685AlogP: 1.71#Rotatable Bonds: 2
Polar Surface Area: 41.73Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.57CX LogP: 1.55CX LogD: 1.54
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.81Np Likeness Score: -1.33

References

1. Calugi L, Lenci E, Bianchini F, Contini A, Trabocchi A..  (2022)  Modular synthesis of 2,4-diaminoanilines as CNS drug-like non-covalent inhibitors of asparagine endopeptidase.,  63  [PMID:35430537] [10.1016/j.bmc.2022.116746]

Source