10-(Pentyloxy)decanoic acid

ID: ALA2397323

PubChem CID: 71723585

Max Phase: Preclinical

Molecular Formula: C15H30O3

Molecular Weight: 258.40

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCCCCOCCCCCCCCCC(=O)O

Standard InChI:  InChI=1S/C15H30O3/c1-2-3-10-13-18-14-11-8-6-4-5-7-9-12-15(16)17/h2-14H2,1H3,(H,16,17)

Standard InChI Key:  TYZFJAUBALNNSQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
   19.4208  -10.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4208  -11.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7121  -11.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034  -11.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2948  -11.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5861  -11.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8774  -11.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1688  -11.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601  -11.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7514  -11.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0428  -11.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3341  -11.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6254  -11.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9168  -11.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2081  -11.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4994  -11.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7121   -9.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1294   -9.7804    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  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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 16  1  0
  1 17  2  0
  1 18  1  0
M  END

Alternative Forms

  1. Parent:

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 258.40Molecular Weight (Monoisotopic): 258.2195AlogP: 4.40#Rotatable Bonds: 14
Polar Surface Area: 46.53Molecular Species: ACIDHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 4.95CX Basic pKa: CX LogP: 4.56CX LogD: 2.15
Aromatic Rings: Heavy Atoms: 18QED Weighted: 0.47Np Likeness Score: 0.23

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