(E)-3-phenyl-N'-(1-(p-tolyl)ethylidene)-4,5-dihydroisoxazole-5-carbohydrazide

ID: ALA5275814

Max Phase: Preclinical

Molecular Formula: C19H19N3O2

Molecular Weight: 321.38

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=O)C1CC(c2ccccc2)=NO1)c1ccc(C)cc1

Standard InChI:  InChI=1S/C19H19N3O2/c1-13-8-10-15(11-9-13)14(2)20-21-19(23)18-12-17(22-24-18)16-6-4-3-5-7-16/h3-11,18H,12H2,1-2H3,(H,21,23)/b20-14+

Standard InChI Key:  BKFWHGHJKTZDPF-XSFVSMFZSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.7435   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -1.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -1.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012   -1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    0.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -0.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    0.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  2  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  6 11  1  0
 11 10  2  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 19 17  2  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 17 23  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5275814

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 321.38

Molecular Weight (Monoisotopic): 321.1477

AlogP: 3.03

#Rotatable Bonds: 4

Polar Surface Area: 63.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.44

CX Basic pKa: 3.03

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -1.52

References

1. Manzoor S, Hoda N..  (2020)  A comprehensive review of monoamine oxidase inhibitors as Anti-Alzheimer's disease agents: A review.,  206  [PMID:32942081] [10.1016/j.ejmech.2020.112787]

Source

Source(1):

• Scientific Literature