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

ID: ALA5177472

Chembl Id: CHEMBL5177472

PubChem CID: 168272170

Max Phase: Preclinical

Molecular Formula: C30H30N8O2

Molecular Weight: 534.62

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(CCc2ccccc2)nn1)Nc1ccc(NC(=O)Cn2cc(CCc3ccccc3)nn2)cc1

Standard InChI:  InChI=1S/C30H30N8O2/c39-29(21-37-19-27(33-35-37)13-11-23-7-3-1-4-8-23)31-25-15-17-26(18-16-25)32-30(40)22-38-20-28(34-36-38)14-12-24-9-5-2-6-10-24/h1-10,15-20H,11-14,21-22H2,(H,31,39)(H,32,40)

Standard InChI Key:  BSGBKJSHFYUXNO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5177472

   ---

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: 534.62

Molecular Weight (Monoisotopic): 534.2492

AlogP: 3.72

#Rotatable Bonds: 12

Polar Surface Area: 119.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.07

CX Basic pKa: 0.83

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -1.03

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