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

ID: ALA4514694

PubChem CID: 132495511

Max Phase: Preclinical

Molecular Formula: C21H21N3O2

Molecular Weight: 347.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccccc2)nn1

Standard InChI:  InChI=1S/C21H21N3O2/c25-21(14-13-18-8-3-1-4-9-18)26-15-7-12-20-17-24(23-22-20)16-19-10-5-2-6-11-19/h1-6,8-11,13-14,17H,7,12,15-16H2/b14-13+

Standard InChI Key:  GNOIITSEQRDADC-BUHFOSPRSA-N

Molfile:  

 
     RDKit          2D

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    1.3182  -29.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262  -29.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2869  -29.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1437  -27.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221  -29.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351  -30.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659  -30.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5782  -30.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0569  -30.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7175  -29.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063  -29.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4514694

   ---

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: 347.42

Molecular Weight (Monoisotopic): 347.1634

AlogP: 3.52

#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: 4.62

CX LogD: 4.62

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.36

Np Likeness Score: -0.86

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