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

ID: ALA5191569

Chembl Id: CHEMBL5191569

PubChem CID: 168284517

Max Phase: Preclinical

Molecular Formula: C20H22N8O6

Molecular Weight: 470.45

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cn(CC(=O)Nc2ccc(NC(=O)Cn3cc(C(=O)OCC)nn3)cc2)nn1

Standard InChI:  InChI=1S/C20H22N8O6/c1-3-33-19(31)15-9-27(25-23-15)11-17(29)21-13-5-7-14(8-6-13)22-18(30)12-28-10-16(24-26-28)20(32)34-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,21,29)(H,22,30)

Standard InChI Key:  UHCLYQNGZCQDEP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191569

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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: 470.45

Molecular Weight (Monoisotopic): 470.1662

AlogP: 0.50

#Rotatable Bonds: 10

Polar Surface Area: 172.22

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.07

CX Basic pKa:

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.38

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