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

ID: ALA5183085

Chembl Id: CHEMBL5183085

PubChem CID: 168280509

Max Phase: Preclinical

Molecular Formula: C20H22N8O6

Molecular Weight: 470.45

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cn(CC(=O)Nc2ccccc2NC(=O)Cn2cc(C(=O)OCC)nn2)nn1

Standard InChI:  InChI=1S/C20H22N8O6/c1-3-33-19(31)15-9-27(25-23-15)11-17(29)21-13-7-5-6-8-14(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:  WIBSLPNVDZNKHP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5183085

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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: 11.92

CX Basic pKa: ┄

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.37

References

1. Nural Y, Acar I, Yetkin D, Efeoglu C, Seferoğlu Z, Ayaz F..  (2022)  Synthesis of novel immunomodulatory 1,4-disubstituted bis-1,2,3-triazoles by using click chemistry and their intracellular mechanism of action.,  69  [PMID:35580727] [10.1016/j.bmcl.2022.128800]

Source

Source(1):

• Scientific Literature