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

ID: ALA5179841

Chembl Id: CHEMBL5179841

PubChem CID: 168271329

Max Phase: Preclinical

Molecular Formula: C26H22N8O2

Molecular Weight: 478.52

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(-c2ccccc2)nn1)Nc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1

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

Standard InChI Key:  SYIQKBIKTFUDTC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179841

   ---

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: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.92

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: -1.18

References

1. Nural Y, Acar I, Yetkin D, Efeoglu C, Seferoğlu Z, Ayaz F..  (2022)  Synthesis of novel immunomodulatory 1,4-disubstituted bis-1,2,3-triazoles by using click chemistry and their intracellular mechanism of action.,  69  [PMID:35580727] [10.1016/j.bmcl.2022.128800]

Source

Source(1):

• Scientific Literature