4-((2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy)carbonylamino)phenyl 4-(trifluoromethyl)benzenesulfonate

ID: ALA4856806

PubChem CID: 164613045

Max Phase: Preclinical

Molecular Formula: C20H17F3N4O7S

Molecular Weight: 514.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1CCOC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1

Standard InChI:  InChI=1S/C20H17F3N4O7S/c1-13-24-12-18(27(29)30)26(13)10-11-33-19(28)25-15-4-6-16(7-5-15)34-35(31,32)17-8-2-14(3-9-17)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,25,28)

Standard InChI Key:  HEZAAKGXSHCTOV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.3746  -10.4254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7831   -9.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261   -5.9349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0891   -5.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
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 29 32  1  0
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 32 35  1  0
M  CHG  2   9   1  11  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4856806

   ---

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: 514.44

Molecular Weight (Monoisotopic): 514.0770

AlogP: 4.13

#Rotatable Bonds: 8

Polar Surface Area: 142.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.09

CX Basic pKa: 3.27

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -1.63

References

1. Patel OPS, Jesumoroti OJ, Legoabe LJ, Beteck RM..  (2021)  Metronidazole-conjugates: A comprehensive review of recent developments towards synthesis and medicinal perspective.,  210  [PMID:33234343] [10.1016/j.ejmech.2020.112994]

Source

Source(1):

• Scientific Literature