1,3-bis((2,4,6-trifluorophenyl)sulfonyl)-1,3-dihydro-2H-imidazol-2-one

ID: ALA4588862

Chembl Id: CHEMBL4588862

PubChem CID: 155567342

Max Phase: Preclinical

Molecular Formula: C15H6F6N2O5S2

Molecular Weight: 472.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1n(S(=O)(=O)c2c(F)cc(F)cc2F)ccn1S(=O)(=O)c1c(F)cc(F)cc1F

Standard InChI:  InChI=1S/C15H6F6N2O5S2/c16-7-3-9(18)13(10(19)4-7)29(25,26)22-1-2-23(15(22)24)30(27,28)14-11(20)5-8(17)6-12(14)21/h1-6H

Standard InChI Key:  LOELMKZEERXYIH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4588862

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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: 472.34

Molecular Weight (Monoisotopic): 471.9622

AlogP: 1.96

#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: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -0.80

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