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

ID: ALA4581635

Chembl Id: CHEMBL4581635

PubChem CID: 155561404

Max Phase: Preclinical

Molecular Formula: C17H16N2O7S2

Molecular Weight: 424.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)n2ccn(S(=O)(=O)c3ccc(OC)cc3)c2=O)cc1

Standard InChI:  InChI=1S/C17H16N2O7S2/c1-25-13-3-7-15(8-4-13)27(21,22)18-11-12-19(17(18)20)28(23,24)16-9-5-14(26-2)6-10-16/h3-12H,1-2H3

Standard InChI Key:  XBSVGHVNAWHRIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4581635

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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: 424.46

Molecular Weight (Monoisotopic): 424.0399

AlogP: 1.14

#Rotatable Bonds: 6

Polar Surface Area: 113.67

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.67

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