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

ID: ALA4572910

Chembl Id: CHEMBL4572910

PubChem CID: 155563431

Max Phase: Preclinical

Molecular Formula: C17H10F6N2O7S2

Molecular Weight: 532.40

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H10F6N2O7S2/c18-16(19,20)31-11-3-1-5-13(9-11)33(27,28)24-7-8-25(15(24)26)34(29,30)14-6-2-4-12(10-14)32-17(21,22)23/h1-10H

Standard InChI Key:  GZSPCCFLXHRSKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4572910

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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: 532.40

Molecular Weight (Monoisotopic): 531.9834

AlogP: 2.92

#Rotatable Bonds: 6

Polar Surface Area: 113.67

Molecular Species: ┄

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -0.87

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