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

ID: ALA4862684

PubChem CID: 164624448

Max Phase: Preclinical

Molecular Formula: C22H13Cl3I2N4O4S2

Molecular Weight: 821.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)nc3c(I)cc(I)cc3c2=O)cc1

Standard InChI:  InChI=1S/C22H13Cl3I2N4O4S2/c23-10-5-15(24)20(16(25)6-10)29-18(32)9-36-22-30-19-14(7-11(26)8-17(19)27)21(33)31(22)12-1-3-13(4-2-12)37(28,34)35/h1-8H,9H2,(H,29,32)(H2,28,34,35)

Standard InChI Key:  IGEZYKMFZKOKEE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4862684

   ---

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: 821.67

Molecular Weight (Monoisotopic): 819.7533

AlogP: 5.93

#Rotatable Bonds: 6

Polar Surface Area: 124.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.10

CX Basic pKa: ┄

CX LogP: 6.91

CX LogD: 6.91

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -2.09

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