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

ID: ALA5181677

Chembl Id: CHEMBL5181677

PubChem CID: 168272877

Max Phase: Preclinical

Molecular Formula: C26H30Br2N14O2

Molecular Weight: 730.43

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H30Br2N14O2/c27-9-5-21-13-39(35-31-21)11-7-23-15-41(37-33-23)17-25(43)29-19-1-2-20(4-3-19)30-26(44)18-42-16-24(34-38-42)8-12-40-14-22(6-10-28)32-36-40/h1-4,13-16H,5-12,17-18H2,(H,29,43)(H,30,44)

Standard InChI Key:  SIEXANCSDIIBFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181677

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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: 730.43

Molecular Weight (Monoisotopic): 728.1043

AlogP: 1.69

#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: 1.03

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -1.04

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