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

ID: ALA4577727

Chembl Id: CHEMBL4577727

PubChem CID: 155564776

Max Phase: Preclinical

Molecular Formula: C17H10F6N2O5S2

Molecular Weight: 500.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1n(S(=O)(=O)c2cccc(C(F)(F)F)c2)ccn1S(=O)(=O)c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C17H10F6N2O5S2/c18-16(19,20)11-3-1-5-13(9-11)31(27,28)24-7-8-25(15(24)26)32(29,30)14-6-2-4-12(10-14)17(21,22)23/h1-10H

Standard InChI Key:  MKCODMADRDKDRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4577727

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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: 500.40

Molecular Weight (Monoisotopic): 499.9935

AlogP: 3.16

#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: 4.22

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -0.98

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