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

ID: ALA4529157

Chembl Id: CHEMBL4529157

PubChem CID: 155545168

Max Phase: Preclinical

Molecular Formula: C15H2F10N2O5S2

Molecular Weight: 544.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1n(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)ccn1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F

Standard InChI:  InChI=1S/C15H2F10N2O5S2/c16-3-5(18)9(22)13(10(23)6(3)19)33(29,30)26-1-2-27(15(26)28)34(31,32)14-11(24)7(20)4(17)8(21)12(14)25/h1-2H

Standard InChI Key:  LGNYESDHEORIHO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4529157

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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: 544.30

Molecular Weight (Monoisotopic): 543.9245

AlogP: 2.51

#Rotatable Bonds: 4

Polar Surface Area: 95.21

Molecular Species: ┄

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -0.49

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