N'-(4-Hydroxybenzylidene)-4-(pyridin-2-yl)piperazine-1-carbohydrazide

ID: ALA4793006

PubChem CID: 162672169

Max Phase: Preclinical

Molecular Formula: C17H19N5O2

Molecular Weight: 325.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc(O)cc1)N1CCN(c2ccccn2)CC1

Standard InChI:  InChI=1S/C17H19N5O2/c23-15-6-4-14(5-7-15)13-19-20-17(24)22-11-9-21(10-12-22)16-3-1-2-8-18-16/h1-8,13,23H,9-12H2,(H,20,24)/b19-13+

Standard InChI Key:  AZCBJXZCMZTCKJ-CPNJWEJPSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.1215  -19.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1203  -19.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8284  -20.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5380  -19.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352  -19.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266  -18.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4158  -20.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086  -19.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0027  -20.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9978  -21.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7050  -21.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4171  -21.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882  -21.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824  -21.1840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845  -22.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728  -21.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670  -21.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574  -21.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541  -21.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450  -21.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408  -22.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516  -22.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578  -22.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318  -22.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2  7  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4793006

   ---

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: 325.37

Molecular Weight (Monoisotopic): 325.1539

AlogP: 1.65

#Rotatable Bonds: 3

Polar Surface Area: 81.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.11

CX Basic pKa: 6.42

CX LogP: 2.03

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -1.90

References

1. Tripathi A,Choubey PK,Sharma P,Seth A,Tripathi PN,Tripathi MK,Prajapati SK,Krishnamurthy S,Shrivastava SK.  (2019)  Design and development of molecular hybrids of 2-pyridylpiperazine and 5-phenyl-1,3,4-oxadiazoles as potential multifunctional agents to treat Alzheimer's disease.,  183  [PMID:31561043] [10.1016/j.ejmech.2019.111707]

Source

Source(1):

• Scientific Literature