3-(1-(4-(trifluoromethyl)benzyl)-1H-1,2,3-triazol-4-yl)propyl cinnamate

ID: ALA4535366

PubChem CID: 155547994

Max Phase: Preclinical

Molecular Formula: C22H20F3N3O2

Molecular Weight: 415.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1

Standard InChI:  InChI=1S/C22H20F3N3O2/c23-22(24,25)19-11-8-18(9-12-19)15-28-16-20(26-27-28)7-4-14-30-21(29)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-13,16H,4,7,14-15H2/b13-10+

Standard InChI Key:  SZLXBVQNMOKYCR-JLHYYAGUSA-N

Molfile:  

 
     RDKit          2D

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   11.6111  -17.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7605  -18.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012  -16.8494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2113  -17.7223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4535366

   ---

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: 415.42

Molecular Weight (Monoisotopic): 415.1508

AlogP: 4.53

#Rotatable Bonds: 8

Polar Surface Area: 57.01

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.32

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: -1.08

References

1. Rodrigues MP, Tomaz DC, Ângelo de Souza L, Onofre TS, Aquiles de Menezes W, Almeida-Silva J, Suarez-Fontes AM, Rogéria de Almeida M, Manoel da Silva A, Bressan GC, Vannier-Santos MA, Rangel Fietto JL, Teixeira RR..  (2019)  Synthesis of cinnamic acid derivatives and leishmanicidal activity against Leishmania braziliensis.,  183  [PMID:31542714] [10.1016/j.ejmech.2019.111688]

Source

Source(1):

• Scientific Literature