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3'-(9,10-Dioxo-9,10-dihydroanthracen-2-ylsulfonyl)spiro[fluorene-9,5'-imidazolidine]-2',4'-dione

ID: ALA3426176

Chembl Id: CHEMBL3426176

PubChem CID: 118736984

Max Phase: Preclinical

Molecular Formula: C29H16N2O6S

Molecular Weight: 520.52

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3C(=O)NC4(C3=O)c3ccccc3-c3ccccc34)ccc21

Standard InChI:  InChI=1S/C29H16N2O6S/c32-25-19-9-1-2-10-20(19)26(33)22-15-16(13-14-21(22)25)38(36,37)31-27(34)29(30-28(31)35)23-11-5-3-7-17(23)18-8-4-6-12-24(18)29/h1-15H,(H,30,35)

Standard InChI Key:  IVVSZISTSPYROV-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3426176

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Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AKR1B1 Aldose reductase (1045 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 520.52Molecular Weight (Monoisotopic): 520.0729AlogP: 3.63#Rotatable Bonds: 2
Polar Surface Area: 117.69Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.26CX Basic pKa: CX LogP: 4.37CX LogD: 4.36
Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.36Np Likeness Score: -0.34

References

1. Iqbal Z, Hameed S, Ali S, Tehseen Y, Shahid M, Iqbal J..  (2015)  Synthesis, characterization, hypoglycemic and aldose reductase inhibition activity of arylsulfonylspiro[fluorene-9,5'-imidazolidine]-2',4'-diones.,  98  [PMID:26005026] [10.1016/j.ejmech.2015.05.011]

Source