1-hexyl-5-phenyl-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[4,5-c]pyridine

ID: ALA4293785

PubChem CID: 145988381

Max Phase: Preclinical

Molecular Formula: C17H24N4

Molecular Weight: 284.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCn1nnc2c1CCN(c1ccccc1)C2

Standard InChI:  InChI=1S/C17H24N4/c1-2-3-4-8-12-21-17-11-13-20(14-16(17)18-19-21)15-9-6-5-7-10-15/h5-7,9-10H,2-4,8,11-14H2,1H3

Standard InChI Key:  MSVGTEJCPXOZNL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.5573  -10.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549  -10.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6089   -9.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066   -9.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6565   -8.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4542   -8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074  -11.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895  -12.1346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074  -12.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252  -12.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152  -12.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092  -12.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092  -11.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152  -11.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252  -11.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997  -12.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942  -12.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847  -12.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847  -13.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841  -14.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997  -13.7719    0.0000 C   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  1  0
  8  9  2  0
  9 10  1  0
 11 10  1  0
 12 11  1  0
 12 13  1  0
 14 13  1  0
 15 14  1  0
 10 15  2  0
  7 15  1  0
 16 12  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4293785

   ---

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: 284.41

Molecular Weight (Monoisotopic): 284.2001

AlogP: 3.42

#Rotatable Bonds: 6

Polar Surface Area: 33.95

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.84

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -1.49

References

1. Karypidou K, Ribone SR, Quevedo MA, Persoons L, Pannecouque C, Helsen C, Claessens F, Dehaen W..  (2018)  Synthesis, biological evaluation and molecular modeling of a novel series of fused 1,2,3-triazoles as potential anti-coronavirus agents.,  28  (21): [PMID:30286952] [10.1016/j.bmcl.2018.09.019]

Source

Source(1):

• Scientific Literature