6-(1-Heptyl-1H-1,2,3-triazol-4-yl)hexanoic acid

ID: ALA2397329

PubChem CID: 71723723

Max Phase: Preclinical

Molecular Formula: C15H27N3O2

Molecular Weight: 281.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCn1cc(CCCCCC(=O)O)nn1

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

Standard InChI Key:  JGBJJBGLTCPZNK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   14.5254  -19.8407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8167  -19.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1081  -19.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3994  -19.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6907  -19.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821  -19.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2734  -19.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5647  -19.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6119  -20.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4124  -20.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8215  -20.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2739  -19.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6342  -20.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1146  -20.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273  -20.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4077  -21.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2204  -21.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5528  -20.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3655  -20.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0724  -19.7720    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
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
 11 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:

   

   ALA2397329

   6-(1-Heptyltriazol-4-yl)hexanoic 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: 3.95

CX Basic pKa: 0.50

CX LogP: 3.97

CX LogD: 0.78

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