2-(4-Fluorophenyl)-5-(4-(pyridin-2-yl)piperazin-1-yl)-1,3,4-oxadiazole

ID: ALA4761911

PubChem CID: 162659720

Max Phase: Preclinical

Molecular Formula: C17H16FN5O

Molecular Weight: 325.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1

Standard InChI:  InChI=1S/C17H16FN5O/c18-14-6-4-13(5-7-14)16-20-21-17(24-16)23-11-9-22(10-12-23)15-3-1-2-8-19-15/h1-8H,9-12H2

Standard InChI Key:  ZXRSUUCBQJQXFN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   32.8824  -19.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5175  -19.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2040  -19.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9921  -18.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1768  -18.3970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0952  -19.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5182  -18.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7292  -18.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5161  -19.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0981  -20.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8848  -20.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9658  -19.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0908  -20.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8493  -20.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4880  -20.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3630  -19.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5993  -19.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2481  -20.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3707  -21.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1312  -21.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7699  -21.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6429  -20.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8823  -19.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7192  -19.9997    0.0000 F   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
  9 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761911

   ---

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: 325.35

Molecular Weight (Monoisotopic): 325.1339

AlogP: 2.60

#Rotatable Bonds: 3

Polar Surface Area: 58.29

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.42

CX LogP: 3.03

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -2.11

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