1'-(4-Nitrophenylsulfonyl)spiro[fluorene-9,5'-imidazolidine]-2',4'-dione

ID: ALA3426180

Chembl Id: CHEMBL3426180

PubChem CID: 118736988

Max Phase: Preclinical

Molecular Formula: C21H13N3O6S

Molecular Weight: 435.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)C2(c3ccccc3-c3ccccc32)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C21H13N3O6S/c25-19-21(17-7-3-1-5-15(17)16-6-2-4-8-18(16)21)23(20(26)22-19)31(29,30)14-11-9-13(10-12-14)24(27)28/h1-12H,(H,22,25,26)

Standard InChI Key:  KZDVVGQPKDQRMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3426180

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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: 435.42

Molecular Weight (Monoisotopic): 435.0525

AlogP: 2.76

#Rotatable Bonds: 3

Polar Surface Area: 126.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.01

CX Basic pKa: ┄

CX LogP: 3.36

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -0.84

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