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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
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 228.75Molecular Weight (Monoisotopic): 228.0488AlogP: 2.48#Rotatable Bonds: 1Polar 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: 2.22Aromatic 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 ]