1-(1-(1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-5-methyl-1H-1,2,3-triazol-4-yl)ethanone

ID: ALA3774651

Chembl Id: CHEMBL3774651

PubChem CID: 127033846

Max Phase: Preclinical

Molecular Formula: C16H15Cl2N5O

Molecular Weight: 364.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1nnn(C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1C

Standard InChI:  InChI=1S/C16H15Cl2N5O/c1-10-16(11(2)24)20-21-23(10)15(8-22-6-5-19-9-22)13-4-3-12(17)7-14(13)18/h3-7,9,15H,8H2,1-2H3

Standard InChI Key:  JJKKTZSPPSRGAB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774651

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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: 364.24

Molecular Weight (Monoisotopic): 363.0654

AlogP: 3.58

#Rotatable Bonds: 5

Polar Surface Area: 65.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.48

CX LogP: 3.06

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -1.78

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