5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA5277579

Max Phase: Preclinical

Molecular Formula: C8H10N4O

Molecular Weight: 178.19

Names and Identifiers

Canonical SMILES:  CCCc1cc(=O)n2ncnc2[nH]1

Standard InChI:  InChI=1S/C8H10N4O/c1-2-3-6-4-7(13)12-8(11-6)9-5-10-12/h4-5H,2-3H2,1H3,(H,9,10,11)

Standard InChI Key:  KZPRAIXAZRGXPX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.2804    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    1.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -0.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  2  0
  6  5  1  0
  3  7  2  0
  7  8  1  0
  9  8  2  0
  4  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5277579

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 178.19

Molecular Weight (Monoisotopic): 178.0855

AlogP: 0.37

#Rotatable Bonds: 2

Polar Surface Area: 63.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.48

CX Basic pKa: ┄

CX LogP: 1.18

CX LogD: 1.18

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.72

Np Likeness Score: -1.49

References

1. Sethi A, Sanam S, Alvala M..  (2021)  Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins.,  222  [PMID:34146913] [10.1016/j.ejmech.2021.113561]

Source

Source(1):

• Scientific Literature