4-(4-(2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy)benzylideneamino)-N-(thiazol-2-yl)benzenesulfonamide

ID: ALA4876707

PubChem CID: 164628252

Max Phase: Preclinical

Molecular Formula: C22H20N6O5S2

Molecular Weight: 512.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=N\c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1

Standard InChI:  InChI=1S/C22H20N6O5S2/c1-16-24-15-21(28(29)30)27(16)11-12-33-19-6-2-17(3-7-19)14-25-18-4-8-20(9-5-18)35(31,32)26-22-23-10-13-34-22/h2-10,13-15H,11-12H2,1H3,(H,23,26)/b25-14-

Standard InChI Key:  UZNUPNIWZCXGKL-QFEZKATASA-N

Molfile:  

 
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M  CHG  2  10   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4876707

   ---

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: 512.57

Molecular Weight (Monoisotopic): 512.0937

AlogP: 4.19

#Rotatable Bonds: 10

Polar Surface Area: 141.61

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.76

CX Basic pKa: 3.04

CX LogP: 3.58

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.19

Np Likeness Score: -2.16

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