1-(2-(5-(4-(4-aminobutyl)-1H-1,2,3-triazol-1-yl)-2-(4-neopentylthiazol-2-yl)phenoxy)ethyl)imidazolidin-2-one 2,2,2-trifluoroacetate

ID: ALA4848972

PubChem CID: 138691093

Max Phase: Preclinical

Molecular Formula: C27H36F3N7O4S

Molecular Weight: 497.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)Cc1csc(-c2ccc(-n3cc(CCCCN)nn3)cc2OCCN2CCNC2=O)n1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H35N7O2S.C2HF3O2/c1-25(2,3)15-19-17-35-23(28-19)21-8-7-20(32-16-18(29-30-32)6-4-5-9-26)14-22(21)34-13-12-31-11-10-27-24(31)33;3-2(4,5)1(6)7/h7-8,14,16-17H,4-6,9-13,15,26H2,1-3H3,(H,27,33);(H,6,7)

Standard InChI Key:  MLBNDKGMKBSNDL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   35.8807  -21.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   35.5281  -25.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.2960  -21.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0002  -21.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7498  -21.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2913  -20.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8766  -20.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0789  -20.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4668  -19.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9516  -17.6150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.5471  -16.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1381  -17.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.2548  -16.5007    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.8394  -16.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1317  -16.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8394  -15.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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  9 10  2  0
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  5  9  1  0
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 12 15  1  0
  7 20  1  0
 20 21  1  0
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  2 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
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 34 35  2  0
 37 36  1  0
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 37 40  1  0
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 40 42  2  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: 497.67

Molecular Weight (Monoisotopic): 497.2573

AlogP: 3.66

#Rotatable Bonds: 11

Polar Surface Area: 111.19

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.43

CX Basic pKa: 10.20

CX LogP: 3.21

CX LogD: 0.61

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -1.60

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