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

ID: ALA4293372

PubChem CID: 145989437

Max Phase: Preclinical

Molecular Formula: C15H18N4

Molecular Weight: 254.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(N2CCc3c(nnn3CC3CC3)C2)cc1

Standard InChI:  InChI=1S/C15H18N4/c1-2-4-13(5-3-1)18-9-8-15-14(11-18)16-17-19(15)10-12-6-7-12/h1-5,12H,6-11H2

Standard InChI Key:  YODWJQMJBYJEDL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   37.8257   -2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6572   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0491   -2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3732   -3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1191   -4.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6012   -4.6891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1191   -5.3533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3370   -5.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6311   -5.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9210   -5.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9210   -4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6311   -3.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3370   -4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2156   -5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5060   -5.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8006   -5.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8006   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5000   -6.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2156   -6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  0
 10  9  1  0
 10 11  1  0
 12 11  1  0
 13 12  1  0
  8 13  2  0
  5 13  1  0
 14 10  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4293372

   ---

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: 254.34

Molecular Weight (Monoisotopic): 254.1531

AlogP: 2.25

#Rotatable Bonds: 3

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: 0.83

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -1.70

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