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

ID: ALA3775490

Chembl Id: CHEMBL3775490

PubChem CID: 127033001

Max Phase: Preclinical

Molecular Formula: C24H25Cl2N5O2S

Molecular Weight: 518.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCc1c(S(=O)(=O)c2ccccc2)nnn1C(Cn1ccnc1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C24H25Cl2N5O2S/c1-2-3-5-10-22-24(34(32,33)19-8-6-4-7-9-19)28-29-31(22)23(16-30-14-13-27-17-30)20-12-11-18(25)15-21(20)26/h4,6-9,11-15,17,23H,2-3,5,10,16H2,1H3

Standard InChI Key:  QODMFFZFJDAQGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775490

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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: 518.47

Molecular Weight (Monoisotopic): 517.1106

AlogP: 5.64

#Rotatable Bonds: 10

Polar Surface Area: 82.67

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.48

CX LogP: 6.52

CX LogD: 6.49

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -1.57

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