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

ID: ALA5181088

Chembl Id: CHEMBL5181088

PubChem CID: 168276368

Max Phase: Preclinical

Molecular Formula: C24H34N8O2

Molecular Weight: 466.59

Names and Identifiers

Canonical SMILES:  CC(C)CCc1cn(CC(=O)Nc2ccc(NC(=O)Cn3cc(CCC(C)C)nn3)cc2)nn1

Standard InChI:  InChI=1S/C24H34N8O2/c1-17(2)5-7-21-13-31(29-27-21)15-23(33)25-19-9-11-20(12-10-19)26-24(34)16-32-14-22(28-30-32)8-6-18(3)4/h9-14,17-18H,5-8,15-16H2,1-4H3,(H,25,33)(H,26,34)

Standard InChI Key:  CLJHFSUANFZFMQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181088

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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: 466.59

Molecular Weight (Monoisotopic): 466.2805

AlogP: 3.32

#Rotatable Bonds: 12

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: 0.84

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.13

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