diethyl 1,1'-((1,1'-((1,4-phenylenebis(azanediyl))bis(2-oxoethane-2,1-diyl))bis(1H-1,2,3-triazole-4,1-diyl))bis(ethane-2,1-diyl))bis(1H-1,2,3-triazole-4-carboxylate)

ID: ALA5188289

Chembl Id: CHEMBL5188289

PubChem CID: 168278324

Max Phase: Preclinical

Molecular Formula: C28H32N14O6

Molecular Weight: 660.66

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cn(CCc2cn(CC(=O)Nc3ccc(NC(=O)Cn4cc(CCn5cc(C(=O)OCC)nn5)nn4)cc3)nn2)nn1

Standard InChI:  InChI=1S/C28H32N14O6/c1-3-47-27(45)23-15-39(37-33-23)11-9-21-13-41(35-31-21)17-25(43)29-19-5-7-20(8-6-19)30-26(44)18-42-14-22(32-36-42)10-12-40-16-24(34-38-40)28(46)48-4-2/h5-8,13-16H,3-4,9-12,17-18H2,1-2H3,(H,29,43)(H,30,44)

Standard InChI Key:  NOEMPLOFJOMJAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188289

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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: 660.66

Molecular Weight (Monoisotopic): 660.2629

AlogP: 0.17

#Rotatable Bonds: 16

Polar Surface Area: 233.64

Molecular Species: NEUTRAL

HBA: 18

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.07

CX Basic pKa: 0.73

CX LogP: 1.16

CX LogD: 1.16

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: -1.17

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