Osteoprotegerin

ID: ALA2397332

Cas Number: 19220-35-0

PubChem CID: 4378574

Max Phase: Preclinical

Molecular Formula: C18H32O2

Molecular Weight: 280.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCC#CCCCCCC(=O)O

Standard InChI:  InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-10,13-17H2,1H3,(H,19,20)

Standard InChI Key:  XXUPLYBCNPLTIW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 19  0  0  0  0  0  0  0  0999 V2000
   14.9406  -26.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6483  -26.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3560  -26.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0637  -26.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7714  -26.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4791  -26.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1868  -26.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8891  -26.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5973  -27.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2329  -26.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9406  -27.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3045  -26.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0127  -27.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199  -26.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4281  -27.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1354  -26.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8435  -27.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5508  -26.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2589  -27.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9662  -26.8813    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  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  1 10  1  0
  1 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2397332

   OSTEOPROTEGERIN

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: 280.45

Molecular Weight (Monoisotopic): 280.2402

AlogP: 5.56

#Rotatable Bonds: 13

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.56

CX Basic pKa: ┄

CX LogP: 6.73

CX LogD: 3.97

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.35

Np Likeness Score: 0.66

References

1. Marshall AJ, Lin JM, Grey A, Reid IR, Cornish J, Denny WA..  (2013)  Long-chain triazolyl acids as inhibitors of osteoclastogenesis.,  21  (14): [PMID:23726411] [10.1016/j.bmc.2013.05.013]

Source

Source(1):

• Scientific Literature