3-(1-Decyl-1H-1,2,3-triazol-4-yl)propanoic acid

ID: ALA2397327

PubChem CID: 71723588

Max Phase: Preclinical

Molecular Formula: C15H27N3O2

Molecular Weight: 281.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCn1cc(CCC(=O)O)nn1

Standard InChI:  InChI=1S/C15H27N3O2/c1-2-3-4-5-6-7-8-9-12-18-13-14(16-17-18)10-11-15(19)20/h13H,2-12H2,1H3,(H,19,20)

Standard InChI Key:  IGXONSMWSXGMQI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   28.4754  -14.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7668  -14.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0581  -14.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3494  -14.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6408  -14.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9321  -14.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2234  -14.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5148  -14.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8061  -14.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0974  -14.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3888  -14.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5620  -15.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3624  -15.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7716  -14.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2239  -14.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5843  -14.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0647  -15.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8774  -15.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3578  -15.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2097  -14.5664    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
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2397327

   3-(1-Decyltriazol-4-yl)propanoic acid

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: 281.40

Molecular Weight (Monoisotopic): 281.2103

AlogP: 3.44

#Rotatable Bonds: 12

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.87

CX Basic pKa: 0.34

CX LogP: 3.97

CX LogD: 0.74

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -0.96

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