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

ID: ALA5187749

Chembl Id: CHEMBL5187749

PubChem CID: 168283146

Max Phase: Preclinical

Molecular Formula: C20H22N8O2

Molecular Weight: 406.45

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(C2CC2)nn1)Nc1ccccc1NC(=O)Cn1cc(C2CC2)nn1

Standard InChI:  InChI=1S/C20H22N8O2/c29-19(11-27-9-17(23-25-27)13-5-6-13)21-15-3-1-2-4-16(15)22-20(30)12-28-10-18(24-26-28)14-7-8-14/h1-4,9-10,13-14H,5-8,11-12H2,(H,21,29)(H,22,30)

Standard InChI Key:  QHBMPZJVBZXAJZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187749

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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: 406.45

Molecular Weight (Monoisotopic): 406.1866

AlogP: 1.90

#Rotatable Bonds: 8

Polar Surface Area: 119.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.92

CX Basic pKa: 0.77

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.30

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