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

ID: ALA4746559

PubChem CID: 162649027

Max Phase: Preclinical

Molecular Formula: C17H17N5O

Molecular Weight: 307.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1

Standard InChI:  InChI=1S/C17H17N5O/c1-2-6-14(7-3-1)16-19-20-17(23-16)22-12-10-21(11-13-22)15-8-4-5-9-18-15/h1-9H,10-13H2

Standard InChI Key:  NBMHQAWRLMBPET-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    6.6909  -19.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327  -20.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263  -19.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123  -19.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883  -19.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953  -20.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122  -19.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149  -19.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995  -20.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876  -21.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827  -20.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7963  -20.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9225  -21.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6890  -21.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3345  -20.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082  -19.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4365  -19.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1026  -21.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2265  -21.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9951  -22.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6405  -21.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5123  -20.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7436  -20.5982    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA4746559

   ---

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: 307.36

Molecular Weight (Monoisotopic): 307.1433

AlogP: 2.46

#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: 2.89

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -1.84

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