1'-(9,10-Dioxo-9,10-dihydroanthracen-2-ylsulfonyl)spiro[fluorene-9,5'-imidazolidine]-2',4'-dione

ID: ALA3426250

Chembl Id: CHEMBL3426250

PubChem CID: 118737081

Max Phase: Preclinical

Molecular Formula: C29H16N2O6S

Molecular Weight: 520.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3C(=O)NC(=O)C34c3ccccc3-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)31-28(35)30-27(34)29(31)23-11-5-3-7-17(23)18-8-4-6-12-24(18)29/h1-15H,(H,30,34,35)

Standard InChI Key:  WZALTAUXOYNIPC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3426250

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 520.52

Molecular Weight (Monoisotopic): 520.0729

AlogP: 3.63

#Rotatable Bonds: 2

Polar Surface Area: 117.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.01

CX Basic pKa: ┄

CX LogP: 4.37

CX LogD: 4.27

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -0.28

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

Source(1):

• Scientific Literature