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

ID: ALA5179546

Chembl Id: CHEMBL5179546

PubChem CID: 168271291

Max Phase: Preclinical

Molecular Formula: C18H20N14O2

Molecular Weight: 464.45

Names and Identifiers

Canonical SMILES:  [N-]=[N+]=NCCc1cn(CC(=O)Nc2ccc(NC(=O)Cn3cc(CCN=[N+]=[N-])nn3)cc2)nn1

Standard InChI:  InChI=1S/C18H20N14O2/c19-27-21-7-5-15-9-31(29-25-15)11-17(33)23-13-1-2-14(4-3-13)24-18(34)12-32-10-16(26-30-32)6-8-22-28-20/h1-4,9-10H,5-8,11-12H2,(H,23,33)(H,24,34)

Standard InChI Key:  LNJIUALTGSNGMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179546

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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: 464.45

Molecular Weight (Monoisotopic): 464.1894

AlogP: 1.85

#Rotatable Bonds: 12

Polar Surface Area: 217.14

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -10.70

CX Basic pKa: 0.75

CX LogP: 0.63

CX LogD: 0.41

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -1.12

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