2-(6,8-diiodo-4-oxo-3-(4-sulfamoylphenyl)-3,4-dihydroquinazolin-2-ylthio)-N-(2-fluorophenyl)acetamide

ID: ALA4852878

PubChem CID: 164610118

Max Phase: Preclinical

Molecular Formula: C22H15FI2N4O4S2

Molecular Weight: 736.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(I)cc(I)cc3c2=O)cc1

Standard InChI:  InChI=1S/C22H15FI2N4O4S2/c23-16-3-1-2-4-18(16)27-19(30)11-34-22-28-20-15(9-12(24)10-17(20)25)21(31)29(22)13-5-7-14(8-6-13)35(26,32)33/h1-10H,11H2,(H,27,30)(H2,26,32,33)

Standard InChI Key:  HTCGSQAPQFGRFN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4852878

   ---

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: 736.33

Molecular Weight (Monoisotopic): 735.8608

AlogP: 4.11

#Rotatable Bonds: 6

Polar Surface Area: 124.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.11

CX Basic pKa: ┄

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.17

Np Likeness Score: -2.34

References

1. Soliman AM, Mekkawy MH, Karam HM, Higgins M, Dinkova-Kostova AT, Ghorab MM..  (2021)  Novel iodinated quinazolinones bearing sulfonamide as new scaffold targeting radiation induced oxidative stress.,  42  [PMID:33811990] [10.1016/j.bmcl.2021.128002]

Source

Source(1):

• Scientific Literature