4'-(4-chlorophenyl)-3'-(4-fluorobenzoyl)-5'-isobutylspiro[indoline-3,2'-pyrrolidin]-2-one

ID: ALA5290738

Max Phase: Preclinical

Molecular Formula: C28H26ClFN2O2

Molecular Weight: 476.98

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)CC1NC2(C(=O)Nc3ccccc32)C(C(=O)c2ccc(F)cc2)C1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C28H26ClFN2O2/c1-16(2)15-23-24(17-7-11-19(29)12-8-17)25(26(33)18-9-13-20(30)14-10-18)28(32-23)21-5-3-4-6-22(21)31-27(28)34/h3-14,16,23-25,32H,15H2,1-2H3,(H,31,34)

Standard InChI Key:  CZTXMIBJIBUACS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5290738

    ---

Associated Targets(non-human)

Aspergillus niger (16508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus flavus (8875 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: 476.98Molecular Weight (Monoisotopic): 476.1667AlogP: 5.93#Rotatable Bonds: 5
Polar Surface Area: 58.20Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.51CX Basic pKa: 8.46CX LogP: 6.21CX LogD: 5.11
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.45Np Likeness Score: -0.34

References

1. Brandão P, Marques C, Burke AJ, Pineiro M..  (2021)  The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules.,  211  [PMID:33421712] [10.1016/j.ejmech.2020.113102]

Source