4-(1-Nonyl-1H-1,2,3-triazol-4-yl)butanoic acid

ID: ALA2397328

PubChem CID: 71723722

Max Phase: Preclinical

Molecular Formula: C15H27N3O2

Molecular Weight: 281.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCn1cc(CCCC(=O)O)nn1

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

Standard InChI Key:  ROKQODYDVSRAER-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5234  -19.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147  -19.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061  -19.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974  -19.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161  -19.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272  -19.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300  -19.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411  -19.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522  -19.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551  -19.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100  -20.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104  -20.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196  -19.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719  -19.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323  -19.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127  -20.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254  -20.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057  -20.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185  -20.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734  -21.5907    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
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 13 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:

   

   ALA2397328

   4-(1-Nonyltriazol-4-yl)butanoic 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: 3.88

CX Basic pKa: 0.35

CX LogP: 3.97

CX LogD: 0.74

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -0.91

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