1,3-bis((4-fluorophenyl)sulfonyl)-1,3-dihydro-2H-imidazol-2-one

ID: ALA4562911

Chembl Id: CHEMBL4562911

PubChem CID: 155559487

Max Phase: Preclinical

Molecular Formula: C15H10F2N2O5S2

Molecular Weight: 400.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1n(S(=O)(=O)c2ccc(F)cc2)ccn1S(=O)(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C15H10F2N2O5S2/c16-11-1-5-13(6-2-11)25(21,22)18-9-10-19(15(18)20)26(23,24)14-7-3-12(17)4-8-14/h1-10H

Standard InChI Key:  IKTVTCCXJXPQPZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4562911

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 400.38

Molecular Weight (Monoisotopic): 399.9999

AlogP: 1.40

#Rotatable Bonds: 4

Polar Surface Area: 95.21

Molecular Species: ┄

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -1.01

References

1. Sittihan S, Jumpathong W, Sopha P, Ruchirawat S..  (2020)  Synthesis and antitumor activity of bis(arylsulfonyl)dihydroimidazolinone derivatives.,  30  (1): [PMID:31704206] [10.1016/j.bmcl.2019.126776]

Source

Source(1):

• Scientific Literature