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

ID: ALA5188912

Chembl Id: CHEMBL5188912

PubChem CID: 168282793

Max Phase: Preclinical

Molecular Formula: C28H38N8O2

Molecular Weight: 518.67

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(CC2CCCCC2)nn1)Nc1ccc(NC(=O)Cn2cc(CC3CCCCC3)nn2)cc1

Standard InChI:  InChI=1S/C28H38N8O2/c37-27(19-35-17-25(31-33-35)15-21-7-3-1-4-8-21)29-23-11-13-24(14-12-23)30-28(38)20-36-18-26(32-34-36)16-22-9-5-2-6-10-22/h11-14,17-18,21-22H,1-10,15-16,19-20H2,(H,29,37)(H,30,38)

Standard InChI Key:  FWBAYRQVCWSFFX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188912

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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: 518.67

Molecular Weight (Monoisotopic): 518.3118

AlogP: 4.39

#Rotatable Bonds: 10

Polar Surface Area: 119.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.07

CX Basic pKa: 0.83

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.41

Np Likeness Score: -1.05

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