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

ID: ALA5181344

Chembl Id: CHEMBL5181344

PubChem CID: 168274759

Max Phase: Preclinical

Molecular Formula: C36H48N14O2

Molecular Weight: 708.88

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(CCn2cc(CC3CCCCC3)nn2)nn1)Nc1ccc(NC(=O)Cn2cc(CCn3cc(CC4CCCCC4)nn3)nn2)cc1

Standard InChI:  InChI=1S/C36H48N14O2/c51-35(25-49-21-31(39-45-49)15-17-47-23-33(41-43-47)19-27-7-3-1-4-8-27)37-29-11-13-30(14-12-29)38-36(52)26-50-22-32(40-46-50)16-18-48-24-34(42-44-48)20-28-9-5-2-6-10-28/h11-14,21-24,27-28H,1-10,15-20,25-26H2,(H,37,51)(H,38,52)

Standard InChI Key:  JPQAGMXMWLABEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181344

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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: 708.88

Molecular Weight (Monoisotopic): 708.4085

AlogP: 4.06

#Rotatable Bonds: 16

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: 4.94

CX LogD: 4.94

Aromatic Rings: 5

Heavy Atoms: 52

QED Weighted: 0.15

Np Likeness Score: -0.87

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