1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone

ID: ALA4583097

PubChem CID: 58580481

Max Phase: Preclinical

Molecular Formula: C14H15N3O

Molecular Weight: 241.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1cncn1)c1ccc2c(c1)CCCC2

Standard InChI:  InChI=1S/C14H15N3O/c18-14(8-17-10-15-9-16-17)13-6-5-11-3-1-2-4-12(11)7-13/h5-7,9-10H,1-4,8H2

Standard InChI Key:  PENXRHQKAUXSCS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    9.3729  -12.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729  -13.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782  -13.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782  -12.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7835  -12.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7819  -13.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4861  -13.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1924  -13.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901  -12.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4853  -12.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8965  -12.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6055  -12.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8938  -11.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3119  -12.1740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0579  -12.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6028  -11.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1919  -11.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3931  -11.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4583097

   1-(5,6,7,8-Tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 241.29

Molecular Weight (Monoisotopic): 241.1215

AlogP: 2.04

#Rotatable Bonds: 3

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.22

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -1.49

References

1. Intagliata S, Salerno L, Ciaffaglione V, Leonardi C, Fallica AN, Carota G, Amata E, Marrazzo A, Pittalà V, Romeo G..  (2019)  Heme Oxygenase-2 (HO-2) as a therapeutic target: Activators and inhibitors.,  183  [PMID:31550661] [10.1016/j.ejmech.2019.111703]

Source

Source(1):

• Scientific Literature