11-(1-Ethyl-1H-1,2,3-triazol-4-yl)undecanoic acid

ID: ALA2397331

PubChem CID: 71723725

Max Phase: Preclinical

Molecular Formula: C15H27N3O2

Molecular Weight: 281.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(CCCCCCCCCCC(=O)O)nn1

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

Standard InChI Key:  GBQHPFBOIBIINV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.5907  -25.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820  -24.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733  -25.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772  -25.8611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776  -26.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868  -25.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392  -24.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995  -25.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799  -25.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926  -25.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730  -26.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857  -26.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661  -27.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5788  -26.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592  -27.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719  -27.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3523  -28.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650  -28.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454  -28.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4973  -27.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  6  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2397331

   11-(1-Ethyltriazol-4-yl)undecanoic 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: 4.95

CX Basic pKa: 0.50

CX LogP: 3.89

CX LogD: 1.47

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -0.69

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