8-(1-Pentyl-1H-1,2,3-triazol-4-yl)octanoic acid

ID: ALA2397330

PubChem CID: 71723724

Max Phase: Preclinical

Molecular Formula: C15H27N3O2

Molecular Weight: 281.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCn1cc(CCCCCCCC(=O)O)nn1

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

Standard InChI Key:  QLYGOLSIUDOLST-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   27.4454  -19.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7301  -18.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0147  -19.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2993  -18.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5840  -19.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8686  -18.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5329  -20.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3409  -20.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7539  -19.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2011  -18.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5743  -19.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8797  -20.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3647  -20.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0291  -21.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2087  -21.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0593  -20.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8732  -22.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0528  -22.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7174  -23.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5679  -21.7502    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
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  9 11  1  0
 11 16  1  0
 16 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2397330

   8-(1-Pentyltriazol-4-yl)octanoic 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: 4.41

CX Basic pKa: 0.50

CX LogP: 3.97

CX LogD: 1.09

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -0.79

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