4-(4-(2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy)benzylideneamino)-N'-(5-methylisoxazol-3-yl)benzenesulfonohydrazide

ID: ALA4878420

PubChem CID: 164628060

Max Phase: Preclinical

Molecular Formula: C23H23N7O6S

Molecular Weight: 525.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NNS(=O)(=O)c2ccc(/N=C\c3ccc(OCCn4c([N+](=O)[O-])cnc4C)cc3)cc2)no1

Standard InChI:  InChI=1S/C23H23N7O6S/c1-16-13-22(27-36-16)26-28-37(33,34)21-9-5-19(6-10-21)25-14-18-3-7-20(8-4-18)35-12-11-29-17(2)24-15-23(29)30(31)32/h3-10,13-15,28H,11-12H2,1-2H3,(H,26,27)/b25-14-

Standard InChI Key:  HSGGOYNQIHGRMC-QFEZKATASA-N

Molfile:  

 
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M  CHG  2  10   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4878420

   ---

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: 525.55

Molecular Weight (Monoisotopic): 525.1431

AlogP: 3.53

#Rotatable Bonds: 11

Polar Surface Area: 166.78

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.92

CX Basic pKa: 3.05

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: -2.14

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