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

ID: ALA5170970

Chembl Id: CHEMBL5170970

PubChem CID: 168268881

Max Phase: Preclinical

Molecular Formula: C34H32N14O2

Molecular Weight: 668.73

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(CCn2cc(-c3ccccc3)nn2)nn1)Nc1ccc(NC(=O)Cn2cc(CCn3cc(-c4ccccc4)nn3)nn2)cc1

Standard InChI:  InChI=1S/C34H32N14O2/c49-33(23-47-19-29(37-41-47)15-17-45-21-31(39-43-45)25-7-3-1-4-8-25)35-27-11-13-28(14-12-27)36-34(50)24-48-20-30(38-42-48)16-18-46-22-32(40-44-46)26-9-5-2-6-10-26/h1-14,19-22H,15-18,23-24H2,(H,35,49)(H,36,50)

Standard InChI Key:  LMIQSZWPWFDXCO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170970

   ---

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: 668.73

Molecular Weight (Monoisotopic): 668.2833

AlogP: 3.15

#Rotatable Bonds: 14

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: 0.73

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 7

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: -1.06

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