(1-(1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-5-phenyl-1H-1,2,3-triazol-4-yl)(phenyl)methanone

ID: ALA3775065

Chembl Id: CHEMBL3775065

PubChem CID: 127033000

Max Phase: Preclinical

Molecular Formula: C26H19Cl2N5O

Molecular Weight: 488.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)c1nnn(C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1-c1ccccc1

Standard InChI:  InChI=1S/C26H19Cl2N5O/c27-20-11-12-21(22(28)15-20)23(16-32-14-13-29-17-32)33-25(18-7-3-1-4-8-18)24(30-31-33)26(34)19-9-5-2-6-10-19/h1-15,17,23H,16H2

Standard InChI Key:  LDUDKLJXZSCAKR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775065

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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: 488.38

Molecular Weight (Monoisotopic): 487.0967

AlogP: 5.97

#Rotatable Bonds: 7

Polar Surface Area: 65.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.48

CX LogP: 6.33

CX LogD: 6.30

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -1.35

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