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

ID: ALA5189467

Chembl Id: CHEMBL5189467

PubChem CID: 168282041

Max Phase: Preclinical

Molecular Formula: C32H44N14O2

Molecular Weight: 656.80

Names and Identifiers

Canonical SMILES:  CC(C)CCc1cn(CCc2cn(CC(=O)Nc3ccc(NC(=O)Cn4cc(CCn5cc(CCC(C)C)nn5)nn4)cc3)nn2)nn1

Standard InChI:  InChI=1S/C32H44N14O2/c1-23(2)5-7-27-17-43(39-35-27)15-13-29-19-45(41-37-29)21-31(47)33-25-9-11-26(12-10-25)34-32(48)22-46-20-30(38-42-46)14-16-44-18-28(36-40-44)8-6-24(3)4/h9-12,17-20,23-24H,5-8,13-16,21-22H2,1-4H3,(H,33,47)(H,34,48)

Standard InChI Key:  ZPPDABKFJABAMV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5189467

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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: 656.80

Molecular Weight (Monoisotopic): 656.3772

AlogP: 2.99

#Rotatable Bonds: 18

Polar Surface Area: 181.04

Molecular Species: NEUTRAL

HBA: 14

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.07

CX Basic pKa: 1.05

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.14

Np Likeness Score: -0.89

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