2,4-Dithiomorpholinoaniline

ID: ALA5175987

Chembl Id: CHEMBL5175987

PubChem CID: 168277765

Max Phase: Preclinical

Molecular Formula: C14H21N3S2

Molecular Weight: 295.48

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ccc(N2CCSCC2)cc1N1CCSCC1

Standard InChI:  InChI=1S/C14H21N3S2/c15-13-2-1-12(16-3-7-18-8-4-16)11-14(13)17-5-9-19-10-6-17/h1-2,11H,3-10,15H2

Standard InChI Key:  NEFAJYFQOVDXLW-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5175987

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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: 295.48Molecular Weight (Monoisotopic): 295.1177AlogP: 2.38#Rotatable Bonds: 2
Polar Surface Area: 32.50Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.82CX LogP: 2.08CX LogD: 2.07
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.85Np Likeness Score: -1.19

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