N-(2-chloropyridin-3-yl)-2-((6,8-diiodo-4-oxo-3-(4-sulfamoylphenyl)-3,4-dihydroquinazolin-2-yl)thio)acetamide

ID: ALA4873086

PubChem CID: 164625307

Max Phase: Preclinical

Molecular Formula: C21H14ClI2N5O4S2

Molecular Weight: 753.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3cccnc3Cl)nc3c(I)cc(I)cc3c2=O)cc1

Standard InChI:  InChI=1S/C21H14ClI2N5O4S2/c22-19-16(2-1-7-26-19)27-17(30)10-34-21-28-18-14(8-11(23)9-15(18)24)20(31)29(21)12-3-5-13(6-4-12)35(25,32)33/h1-9H,10H2,(H,27,30)(H2,25,32,33)

Standard InChI Key:  FEDAPOSTGIZCGZ-UHFFFAOYSA-N

Molfile:  

 
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   44.2067   -9.7609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   44.6152   -9.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5345  -11.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.4927  -13.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   45.6123  -12.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6097  -11.4019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4873086

   ---

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: 753.77

Molecular Weight (Monoisotopic): 752.8265

AlogP: 4.02

#Rotatable Bonds: 6

Polar Surface Area: 137.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.12

CX Basic pKa: 0.63

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.13

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