N-(4-ethylphenyl)-2-(4-((4-(4-oxo-3-(phenylamino)-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy)methyl)-1H-1,2,3-triazol-1-yl)acetamide

ID: ALA5287039

Max Phase: Preclinical

Molecular Formula: C33H31N7O3

Molecular Weight: 573.66

Names and Identifiers

Canonical SMILES:  CCc1ccc(NC(=O)Cn2cc(COc3ccc(C4Nc5ccccc5C(=O)N4Nc4ccccc4)cc3)nn2)cc1

Standard InChI:  InChI=1S/C33H31N7O3/c1-2-23-12-16-25(17-13-23)34-31(41)21-39-20-27(36-38-39)22-43-28-18-14-24(15-19-28)32-35-30-11-7-6-10-29(30)33(42)40(32)37-26-8-4-3-5-9-26/h3-20,32,35,37H,2,21-22H2,1H3,(H,34,41)

Standard InChI Key:  TVEIVTCWXIHVCN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287039

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 573.66

Molecular Weight (Monoisotopic): 573.2488

AlogP: 5.65

#Rotatable Bonds: 10

Polar Surface Area: 113.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.70

CX Basic pKa: ┄

CX LogP: 6.72

CX LogD: 6.72

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: -1.45

References

1. Moghadam Farid S, Iraji A, Mojtabavi S, Ghasemi M, Faramarzi MA, Mahdavi M, Barazandeh Tehrani M, Akbarzadeh T, Saeedi M..  (2023)  Quinazolinone-1,2,3-triazole-acetamide conjugates as potent α-glucosidase inhibitors: synthesis, enzyme inhibition, kinetic analysis, and molecular docking study.,  14  (3): [PMID:36970140] [10.1039/d2md00297c]

Source

Source(1):

• Scientific Literature