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

ID: ALA4287600

PubChem CID: 145991832

Max Phase: Preclinical

Molecular Formula: C17H23FN4

Molecular Weight: 302.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCn1nnc2c1CCN(c1ccc(F)cc1)C2

Standard InChI:  InChI=1S/C17H23FN4/c1-2-3-4-5-11-22-17-10-12-21(13-16(17)19-20-22)15-8-6-14(18)7-9-15/h6-9H,2-5,10-13H2,1H3

Standard InChI Key:  JEAFHNVAOSBOSK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   16.7716  -11.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5735  -11.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8236  -10.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6213  -10.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8715   -9.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6692   -9.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5216  -12.3801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0037  -13.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5216  -13.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394  -13.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0335  -13.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3234  -13.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3234  -12.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0335  -12.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394  -12.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6180  -13.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9086  -13.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1929  -13.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1929  -14.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024  -15.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6180  -14.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4890  -15.0755    0.0000 F   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
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4287600

   ---

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: 302.40

Molecular Weight (Monoisotopic): 302.1907

AlogP: 3.56

#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: 0.56

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.76

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