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

ID: ALA5196061

Chembl Id: CHEMBL5196061

PubChem CID: 168286300

Max Phase: Preclinical

Molecular Formula: C38H40N14O2

Molecular Weight: 724.83

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(CCn2cc(CCc3ccccc3)nn2)nn1)Nc1ccc(NC(=O)Cn2cc(CCn3cc(CCc4ccccc4)nn3)nn2)cc1

Standard InChI:  InChI=1S/C38H40N14O2/c53-37(27-51-25-35(43-47-51)19-21-49-23-33(41-45-49)13-11-29-7-3-1-4-8-29)39-31-15-17-32(18-16-31)40-38(54)28-52-26-36(44-48-52)20-22-50-24-34(42-46-50)14-12-30-9-5-2-6-10-30/h1-10,15-18,23-26H,11-14,19-22,27-28H2,(H,39,53)(H,40,54)

Standard InChI Key:  IVUMLTPXVGBNJS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5196061

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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: 724.83

Molecular Weight (Monoisotopic): 724.3459

AlogP: 3.39

#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: 1.04

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 7

Heavy Atoms: 54

QED Weighted: 0.13

Np Likeness Score: -0.85

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