N,N'-(1,4-phenylene)bis(2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetamide)

ID: ALA5193613

Chembl Id: CHEMBL5193613

PubChem CID: 168285356

Max Phase: Preclinical

Molecular Formula: C26H22N8O2

Molecular Weight: 478.52

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(-c2ccccc2)nn1)Nc1ccc(NC(=O)Cn2cc(-c3ccccc3)nn2)cc1

Standard InChI:  InChI=1S/C26H22N8O2/c35-25(17-33-15-23(29-31-33)19-7-3-1-4-8-19)27-21-11-13-22(14-12-21)28-26(36)18-34-16-24(30-32-34)20-9-5-2-6-10-20/h1-16H,17-18H2,(H,27,35)(H,28,36)

Standard InChI Key:  CUTZWKOLYDJJHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193613

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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: 478.52

Molecular Weight (Monoisotopic): 478.1866

AlogP: 3.48

#Rotatable Bonds: 8

Polar Surface Area: 119.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.07

CX Basic pKa: 0.23

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.22

References

1. Nural Y, Ozdemir S, Yalcin MS, Demir B, Atabey H, Seferoglu Z, Ece A..  (2022)  New bis- and tetrakis-1,2,3-triazole derivatives: Synthesis, DNA cleavage, molecular docking, antimicrobial, antioxidant activity and acid dissociation constants.,  55  [PMID:34801684] [10.1016/j.bmcl.2021.128453]

Source

Source(1):

• Scientific Literature