ethyl 2-acetamido-3-(1-(2-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)-2-((1-(2-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)propanoate

ID: ALA4522050

PubChem CID: 155542946

Max Phase: Preclinical

Molecular Formula: C26H23F6N7O3

Molecular Weight: 595.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C(Cc1cn(-c2ccccc2C(F)(F)F)nn1)(Cc1cn(-c2ccccc2C(F)(F)F)nn1)NC(C)=O

Standard InChI:  InChI=1S/C26H23F6N7O3/c1-3-42-23(41)24(33-16(2)40,12-17-14-38(36-34-17)21-10-6-4-8-19(21)25(27,28)29)13-18-15-39(37-35-18)22-11-7-5-9-20(22)26(30,31)32/h4-11,14-15H,3,12-13H2,1-2H3,(H,33,40)

Standard InChI Key:  WZRIJTZFAPBAMN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4522050

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 595.50

Molecular Weight (Monoisotopic): 595.1767

AlogP: 4.11

#Rotatable Bonds: 9

Polar Surface Area: 116.82

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.32

CX Basic pKa: 0.35

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -0.87

References

1. Xu M, Peng Y, Zhu L, Wang S, Ji J, Rakesh KP..  (2019)  Triazole derivatives as inhibitors of Alzheimer's disease: Current developments and structure-activity relationships.,  180  [PMID:31352246] [10.1016/j.ejmech.2019.07.059]

Source

Source(1):

• Scientific Literature