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

ID: ALA3775767

Chembl Id: CHEMBL3775767

PubChem CID: 127031475

Max Phase: Preclinical

Molecular Formula: C20H17Cl2N5S

Molecular Weight: 430.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1ccc(-c2cnnn2C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C20H17Cl2N5S/c1-28-16-5-2-14(3-6-16)19-11-24-25-27(19)20(12-26-9-8-23-13-26)17-7-4-15(21)10-18(17)22/h2-11,13,20H,12H2,1H3

Standard InChI Key:  BEHZVDSOPANGLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775767

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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: 430.36

Molecular Weight (Monoisotopic): 429.0582

AlogP: 5.46

#Rotatable Bonds: 6

Polar Surface Area: 48.53

Molecular Species: NEUTRAL

HBA: 6

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: 5.11

CX LogD: 5.08

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.38

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