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

ID: ALA5182021

Chembl Id: CHEMBL5182021

PubChem CID: 168275210

Max Phase: Preclinical

Molecular Formula: C32H40N14O2

Molecular Weight: 652.77

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(CCn2cc(C3CCCC3)nn2)nn1)Nc1ccc(NC(=O)Cn2cc(CCn3cc(C4CCCC4)nn3)nn2)cc1

Standard InChI:  InChI=1S/C32H40N14O2/c47-31(21-45-17-27(35-39-45)13-15-43-19-29(37-41-43)23-5-1-2-6-23)33-25-9-11-26(12-10-25)34-32(48)22-46-18-28(36-40-46)14-16-44-20-30(38-42-44)24-7-3-4-8-24/h9-12,17-20,23-24H,1-8,13-16,21-22H2,(H,33,47)(H,34,48)

Standard InChI Key:  DJIDXMTWJJPRHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182021

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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: 652.77

Molecular Weight (Monoisotopic): 652.3459

AlogP: 3.13

#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: 1.01

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.18

Np Likeness Score: -1.02

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