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

ID: ALA4588178

Chembl Id: CHEMBL4588178

PubChem CID: 155567721

Max Phase: Preclinical

Molecular Formula: C15H8F4N2O5S2

Molecular Weight: 436.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1n(S(=O)(=O)c2ccc(F)c(F)c2)ccn1S(=O)(=O)c1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C15H8F4N2O5S2/c16-11-3-1-9(7-13(11)18)27(23,24)20-5-6-21(15(20)22)28(25,26)10-2-4-12(17)14(19)8-10/h1-8H

Standard InChI Key:  RAOZEVFCWAHWMI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4588178

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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: 436.36

Molecular Weight (Monoisotopic): 435.9811

AlogP: 1.68

#Rotatable Bonds: 4

Polar Surface Area: 95.21

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.15

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