(3S,5S,10S)-10-(4-fluorophenyl)-3-(2-(trifluoromethyl)phenyl)-1,6-dioxa-9-azaspiro[4.5]decane

ID: ALA5286807

Max Phase: Preclinical

Molecular Formula: C20H19F4NO2

Molecular Weight: 381.37

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Fc1ccc([C@@H]2NCCO[C@@]23C[C@@H](c2ccccc2C(F)(F)F)CO3)cc1

Standard InChI:  InChI=1S/C20H19F4NO2/c21-15-7-5-13(6-8-15)18-19(26-10-9-25-18)11-14(12-27-19)16-3-1-2-4-17(16)20(22,23)24/h1-8,14,18,25H,9-12H2/t14-,18+,19-/m1/s1

Standard InChI Key:  WJOYZEVGCNVFIP-MDASCCDHSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5286807

    ---

Associated Targets(Human)

TACR1 Tclin Neurokinin 1 receptor (6273 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: 381.37Molecular Weight (Monoisotopic): 381.1352AlogP: 4.41#Rotatable Bonds: 2
Polar Surface Area: 30.49Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.87CX LogP: 4.58CX LogD: 4.47
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.78Np Likeness Score: -0.07

References

1. Wu YJ, Meanwell NA..  (2021)  Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design.,  64  (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790]

Source