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

ID: ALA4465354

Chembl Id: CHEMBL4465354

PubChem CID: 155531106

Max Phase: Preclinical

Molecular Formula: C23H16N2O5S2

Molecular Weight: 464.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1n(S(=O)(=O)c2cccc3ccccc23)ccn1S(=O)(=O)c1cccc2ccccc12

Standard InChI:  InChI=1S/C23H16N2O5S2/c26-23-24(31(27,28)21-13-5-9-17-7-1-3-11-19(17)21)15-16-25(23)32(29,30)22-14-6-10-18-8-2-4-12-20(18)22/h1-16H

Standard InChI Key:  VXHUSUKHAQKFIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4465354

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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: 464.52

Molecular Weight (Monoisotopic): 464.0501

AlogP: 3.43

#Rotatable Bonds: 4

Polar Surface Area: 95.21

Molecular Species: ┄

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.58

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