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

ID: ALA5172183

Chembl Id: CHEMBL5172183

PubChem CID: 168269644

Max Phase: Preclinical

Molecular Formula: C24H34N8O2

Molecular Weight: 466.59

Names and Identifiers

Canonical SMILES:  CCCC(C)c1cn(CC(=O)Nc2ccccc2NC(=O)Cn2cc(C(C)CCC)nn2)nn1

Standard InChI:  InChI=1S/C24H34N8O2/c1-5-9-17(3)21-13-31(29-27-21)15-23(33)25-19-11-7-8-12-20(19)26-24(34)16-32-14-22(28-30-32)18(4)10-6-2/h7-8,11-14,17-18H,5-6,9-10,15-16H2,1-4H3,(H,25,33)(H,26,34)

Standard InChI Key:  UDHCQABBFBADHR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172183

   ---

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: 466.59

Molecular Weight (Monoisotopic): 466.2805

AlogP: 3.95

#Rotatable Bonds: 12

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: 0.78

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.01

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