(4S,4'S)-4'-(4-fluorophenyl)-1'-methyldispiro[imidazolidine-4,3'-pyrrolidine-2',3''-indoline]-2,2'',5-trione

ID: ALA5289323

Chembl Id: CHEMBL5289323

Max Phase: Preclinical

Molecular Formula: C20H17FN4O3

Molecular Weight: 380.38

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1C[C@H](c2ccc(F)cc2)[C@]2(NC(=O)NC2=O)C12C(=O)Nc1ccccc12

Standard InChI:  InChI=1S/C20H17FN4O3/c1-25-10-14(11-6-8-12(21)9-7-11)19(16(26)23-18(28)24-19)20(25)13-4-2-3-5-15(13)22-17(20)27/h2-9,14H,10H2,1H3,(H,22,27)(H2,23,24,26,28)/t14-,19-,20?/m1/s1

Standard InChI Key:  UMYVIPAIDMHFBR-ROUURWLGSA-N

Alternative Forms

  1. Parent:

    ALA5289323

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Associated Targets(Human)

HEK-293T (167025 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
WI-38 VA13 (346 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: 380.38Molecular Weight (Monoisotopic): 380.1285AlogP: 1.28#Rotatable Bonds: 1
Polar Surface Area: 90.54Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 9.01CX Basic pKa: 7.11CX LogP: 1.35CX LogD: 1.25
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.65Np Likeness Score: -0.22

References

1. Bora D, Kaushal A, Shankaraiah N..  (2021)  Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition.,  215  [PMID:33601313] [10.1016/j.ejmech.2021.113263]

Source