1-(1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-5-(2-methylhexan-2-yl)-1H-1,2,3-triazole

ID: ALA3774593

Chembl Id: CHEMBL3774593

PubChem CID: 127033273

Max Phase: Preclinical

Molecular Formula: C20H25Cl2N5

Molecular Weight: 406.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(C)(C)c1cnnn1C(Cn1ccnc1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C20H25Cl2N5/c1-4-5-8-20(2,3)19-12-24-25-27(19)18(13-26-10-9-23-14-26)16-7-6-15(21)11-17(16)22/h6-7,9-12,14,18H,4-5,8,13H2,1-3H3

Standard InChI Key:  XAARKHSMWQBKAR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774593

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 406.36

Molecular Weight (Monoisotopic): 405.1487

AlogP: 5.54

#Rotatable Bonds: 8

Polar Surface Area: 48.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.48

CX LogP: 5.72

CX LogD: 5.68

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -1.45

References

1. González-Calderón D, Mejía-Dionicio MG, Morales-Reza MA, Ramírez-Villalva A, Morales-Rodríguez M, Jauregui-Rodríguez B, Díaz-Torres E, González-Romero C, Fuentes-Benítes A..  (2016)  Azide-enolate 1,3-dipolar cycloaddition in the synthesis of novel triazole-based miconazole analogues as promising antifungal agents.,  112  [PMID:26890112] [10.1016/j.ejmech.2016.02.013]

Source

Source(1):

• Scientific Literature