2-(5-(4-(Pyridin-2-yl)piperazin-1-yl)-1,3,4-oxadiazol-2-yl)phenol

ID: ALA4782180

PubChem CID: 162664601

Max Phase: Preclinical

Molecular Formula: C17H17N5O2

Molecular Weight: 323.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1ccccc1-c1nnc(N2CCN(c3ccccn3)CC2)o1

Standard InChI:  InChI=1S/C17H17N5O2/c23-14-6-2-1-5-13(14)16-19-20-17(24-16)22-11-9-21(10-12-22)15-7-3-4-8-18-15/h1-8,23H,9-12H2

Standard InChI Key:  HCUYMFWFASKLTP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   19.2679  -19.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9096  -20.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6033  -19.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3891  -19.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5652  -18.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4723  -19.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8894  -19.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0922  -19.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8768  -20.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4648  -20.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2598  -20.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3730  -20.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4993  -20.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2658  -21.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9110  -20.7258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7848  -19.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0131  -19.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6792  -21.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8029  -21.8411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5715  -22.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2169  -21.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0885  -20.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3200  -20.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1048  -18.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1  6  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  3 12  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
 15 18  1  0
  7 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4782180

   ---

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: 323.36

Molecular Weight (Monoisotopic): 323.1382

AlogP: 2.16

#Rotatable Bonds: 3

Polar Surface Area: 78.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.45

CX Basic pKa: 6.42

CX LogP: 2.58

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -1.52

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