(Z)-2-(Heptadec-8'-enyl)-5-methyl-1,3,4-oxadiazole

ID: ALA3976613

PubChem CID: 10936127

Max Phase: Preclinical

Molecular Formula: C20H36N2O

Molecular Weight: 320.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCc1nnc(C)o1

Standard InChI:  InChI=1S/C20H36N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22-21-19(2)23-20/h10-11H,3-9,12-18H2,1-2H3/b11-10-

Standard InChI Key:  VVPLDHNBIMIQSY-KHPPLWFESA-N

Molfile:  

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
   15.1428   -8.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9600   -8.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2143   -7.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5514   -7.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8926   -7.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9919   -7.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -7.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2285   -7.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9342   -7.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6442   -7.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3496   -7.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596   -7.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7650   -7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4750   -7.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1804   -7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -7.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942   -7.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -7.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -7.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706   -7.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -7.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -7.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -7.7988    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  2  0
  3  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3976613

   2-[(Z)-heptadec-8-enyl]-5-methyl-1,3,4-oxadiazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 320.52

Molecular Weight (Monoisotopic): 320.2828

AlogP: 6.57

#Rotatable Bonds: 15

Polar Surface Area: 38.92

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.21

CX LogD: 6.21

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.27

Np Likeness Score: -0.16

References

1. Laskar K, Alam P, Khan RH, Rauf A..  (2016)  Synthesis, characterization and interaction studies of 1,3,4-oxadiazole derivatives of fatty acid with human serum albumin (HSA): A combined multi-spectroscopic and molecular docking study.,  122  [PMID:27343854] [10.1016/j.ejmech.2016.06.012]

Source

Source(1):

• Scientific Literature