2-Chloro-4-thiomorpholinoaniline

ID: ALA5185358

Chembl Id: CHEMBL5185358

PubChem CID: 154215191

Max Phase: Preclinical

Molecular Formula: C10H13ClN2S

Molecular Weight: 228.75

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ccc(N2CCSCC2)cc1Cl

Standard InChI:  InChI=1S/C10H13ClN2S/c11-9-7-8(1-2-10(9)12)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2

Standard InChI Key:  APCULGDRYGSSHE-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5185358

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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: 228.75Molecular Weight (Monoisotopic): 228.0488AlogP: 2.48#Rotatable Bonds: 1
Polar Surface Area: 29.26Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.42CX LogP: 2.22CX LogD: 2.22
Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.75Np Likeness Score: -1.89

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