2-(2,4-difluorophenyl)-1-((4-fluorobenzyl)selanyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

ID: ALA5290471

Max Phase: Preclinical

Molecular Formula: C18H16F3N3OSe

Molecular Weight: 426.30

Names and Identifiers

Canonical SMILES:  OC(C[Se]Cc1ccc(F)cc1)(Cn1cncn1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C18H16F3N3OSe/c19-14-3-1-13(2-4-14)8-26-10-18(25,9-24-12-22-11-23-24)16-6-5-15(20)7-17(16)21/h1-7,11-12,25H,8-10H2

Standard InChI Key:  GHSYNCDGQABXGT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    1.7002    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9888    0.1923    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    0.9888   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6873   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1454   -1.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -1.4596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -1.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5290471

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 426.30

Molecular Weight (Monoisotopic): 427.0411

AlogP: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Guo MB, Yan ZZ, Wang X, Xu H, Guo C, Hou Z, Gong P..  (2022)  Design, synthesis and antifungal activities of novel triazole derivatives with selenium-containing hydrophobic side chains.,  78  [PMID:36336315] [10.1016/j.bmcl.2022.129044]

Source

Source(1):

• Scientific Literature