5-Cyclohexyl-1-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-1H-1,2,3-triazole

ID: ALA3774536

Chembl Id: CHEMBL3774536

PubChem CID: 127031474

Max Phase: Preclinical

Molecular Formula: C19H21Cl2N5

Molecular Weight: 390.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(C(Cn2ccnc2)n2nncc2C2CCCCC2)c(Cl)c1

Standard InChI:  InChI=1S/C19H21Cl2N5/c20-15-6-7-16(17(21)10-15)19(12-25-9-8-22-13-25)26-18(11-23-24-26)14-4-2-1-3-5-14/h6-11,13-14,19H,1-5,12H2

Standard InChI Key:  VGHGWPANMQXESN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774536

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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: 390.32

Molecular Weight (Monoisotopic): 389.1174

AlogP: 5.12

#Rotatable Bonds: 5

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: 4.88

CX LogD: 4.84

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.52

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