1,3-bis((3,5-bis(trifluoromethyl)phenyl)sulfonyl)-1,3-dihydro-2H-imidazol-2-one

ID: ALA4444236

Chembl Id: CHEMBL4444236

PubChem CID: 155517204

Max Phase: Preclinical

Molecular Formula: C19H8F12N2O5S2

Molecular Weight: 636.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1n(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccn1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C19H8F12N2O5S2/c20-16(21,22)9-3-10(17(23,24)25)6-13(5-9)39(35,36)32-1-2-33(15(32)34)40(37,38)14-7-11(18(26,27)28)4-12(8-14)19(29,30)31/h1-8H

Standard InChI Key:  LKQXJWVEXOZCLC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4444236

   ---

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: 636.39

Molecular Weight (Monoisotopic): 635.9683

AlogP: 5.20

#Rotatable Bonds: 4

Polar Surface Area: 95.21

Molecular Species: ┄

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.37

Np Likeness Score: -0.63

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