(1-Undecyl-1H-1,2,3-triazol-4-yl)acetic acid

ID: ALA2397326

PubChem CID: 71723587

Max Phase: Preclinical

Molecular Formula: C15H27N3O2

Molecular Weight: 281.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCn1cc(CC(=O)O)nn1

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

Standard InChI Key:  LSYIKMXCOOTLCB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   15.3426  -14.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339  -14.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9252  -14.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166  -14.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5079  -14.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7992  -14.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906  -14.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819  -14.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732  -14.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9646  -14.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559  -14.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5472  -14.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4291  -15.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2296  -15.7173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6387  -15.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911  -14.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4514  -14.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9318  -15.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7445  -15.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5995  -16.3307    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
  1 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  1  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2397326

   2-(1-Undecyltriazol-4-yl)acetic 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: 3.78

CX Basic pKa: 0.17

CX LogP: 4.48

CX LogD: 1.21

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -0.97

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