1,3-ditosyl-1,3-dihydro-2H-imidazol-2-one

ID: ALA4466967

Chembl Id: CHEMBL4466967

PubChem CID: 155532336

Max Phase: Preclinical

Molecular Formula: C17H16N2O5S2

Molecular Weight: 392.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)n2ccn(S(=O)(=O)c3ccc(C)cc3)c2=O)cc1

Standard InChI:  InChI=1S/C17H16N2O5S2/c1-13-3-7-15(8-4-13)25(21,22)18-11-12-19(17(18)20)26(23,24)16-9-5-14(2)6-10-16/h3-12H,1-2H3

Standard InChI Key:  BSLACTKMGGRBLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4466967

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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: 392.46

Molecular Weight (Monoisotopic): 392.0501

AlogP: 1.74

#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: 3.49

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -0.82

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