N-(2-fluorophenyl)-7-methyl-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

ID: ALA4876314

PubChem CID: 164628243

Max Phase: Preclinical

Molecular Formula: C19H14FN5O

Molecular Weight: 347.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2ccccc2)nc2nc(C(=O)Nc3ccccc3F)nn12

Standard InChI:  InChI=1S/C19H14FN5O/c1-12-11-16(13-7-3-2-4-8-13)22-19-23-17(24-25(12)19)18(26)21-15-10-6-5-9-14(15)20/h2-11H,1H3,(H,21,26)

Standard InChI Key:  GNBXQLDBALZGJH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.2951  -26.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2939  -27.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0093  -28.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7264  -27.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7235  -26.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0075  -26.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4371  -26.5440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4339  -25.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1433  -25.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8955  -25.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2271  -24.4845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0335  -24.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4468  -25.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2677  -25.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6816  -24.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2642  -23.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4371  -23.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.6775  -22.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5037  -22.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9122  -22.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4998  -21.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6705  -21.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2616  -22.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6790  -25.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4374  -28.2020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.7215  -25.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 13  1  0
 12 11  2  0
 11  9  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 18  1  0
 14 24  1  0
  4 25  1  0
  8 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876314

   ---

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: 347.35

Molecular Weight (Monoisotopic): 347.1182

AlogP: 3.49

#Rotatable Bonds: 3

Polar Surface Area: 72.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.41

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -2.37

References

1. Pismataro MC, Felicetti T, Bertagnin C, Nizi MG, Bonomini A, Barreca ML, Cecchetti V, Jochmans D, De Jonghe S, Neyts J, Loregian A, Tabarrini O, Massari S..  (2021)  1,2,4-Triazolo[1,5-a]pyrimidines: Efficient one-step synthesis and functionalization as influenza polymerase PA-PB1 interaction disruptors.,  221  [PMID:33962311] [10.1016/j.ejmech.2021.113494]

Source

Source(1):

• Scientific Literature