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

ID: ALA5182252

Chembl Id: CHEMBL5182252

PubChem CID: 168274327

Max Phase: Preclinical

Molecular Formula: C28H38N8O2

Molecular Weight: 518.67

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(CC2CCCCC2)nn1)Nc1ccccc1NC(=O)Cn1cc(CC2CCCCC2)nn1

Standard InChI:  InChI=1S/C28H38N8O2/c37-27(19-35-17-23(31-33-35)15-21-9-3-1-4-10-21)29-25-13-7-8-14-26(25)30-28(38)20-36-18-24(32-34-36)16-22-11-5-2-6-12-22/h7-8,13-14,17-18,21-22H,1-6,9-12,15-16,19-20H2,(H,29,37)(H,30,38)

Standard InChI Key:  YBGPEKGFMJDUTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182252

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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: 11.92

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: -1.04

References

1. Nural Y, Acar I, Yetkin D, Efeoglu C, Seferoğlu Z, Ayaz F..  (2022)  Synthesis of novel immunomodulatory 1,4-disubstituted bis-1,2,3-triazoles by using click chemistry and their intracellular mechanism of action.,  69  [PMID:35580727] [10.1016/j.bmcl.2022.128800]

Source

Source(1):

• Scientific Literature