4-(1-(3-Methoxy-4-(4-phenethylthiazol-2-yl)phenyl)-1H-1,2,3-triazol-4-yl)butan-1-ammonium 2,2,2-trifluoroacetate

ID: ALA4848230

PubChem CID: 138691127

Max Phase: Preclinical

Molecular Formula: C26H28F3N5O3S

Molecular Weight: 433.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-n2cc(CCCCN)nn2)ccc1-c1nc(CCc2ccccc2)cs1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C24H27N5OS.C2HF3O2/c1-30-23-15-21(29-16-19(27-28-29)9-5-6-14-25)12-13-22(23)24-26-20(17-31-24)11-10-18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-4,7-8,12-13,15-17H,5-6,9-11,14,25H2,1H3;(H,6,7)

Standard InChI Key:  FJPVKQMTPDNAIH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   16.6303  -15.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2195  -16.1716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3413  -15.0548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2008  -20.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8423  -25.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
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  9 10  1  0
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 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 38  2  0
 37 36  2  0
 36 33  1  0
 37 38  1  0
M  END

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: 433.58

Molecular Weight (Monoisotopic): 433.1936

AlogP: 4.47

#Rotatable Bonds: 10

Polar Surface Area: 78.85

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: 4.79

CX LogD: 2.19

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.35

References

1. Revuelto A, de Lucio H, García-Soriano JC, Sánchez-Murcia PA, Gago F, Jiménez-Ruiz A, Camarasa MJ, Velázquez S..  (2021)  Efficient Dimerization Disruption of Leishmania infantum Trypanothione Reductase by Triazole-phenyl-thiazoles.,  64  (9.0): [PMID:33945281] [10.1021/acs.jmedchem.1c00206]

Source

Source(1):

• Scientific Literature