1,3-bis(quinolin-8-ylsulfonyl)-1,3-dihydro-2H-imidazol-2-one

ID: ALA4567533

Chembl Id: CHEMBL4567533

PubChem CID: 155558665

Max Phase: Preclinical

Molecular Formula: C21H14N4O5S2

Molecular Weight: 466.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1n(S(=O)(=O)c2cccc3cccnc23)ccn1S(=O)(=O)c1cccc2cccnc12

Standard InChI:  InChI=1S/C21H14N4O5S2/c26-21-24(31(27,28)17-9-1-5-15-7-3-11-22-19(15)17)13-14-25(21)32(29,30)18-10-2-6-16-8-4-12-23-20(16)18/h1-14H

Standard InChI Key:  RRJVZXJDVQXIBU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4567533

   ---

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: 466.50

Molecular Weight (Monoisotopic): 466.0406

AlogP: 2.22

#Rotatable Bonds: 4

Polar Surface Area: 120.99

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.73

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -0.83

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