5-amino-N-Ethyl-2-(3-hydroxyphenyl)[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide

ID: ALA4776464

PubChem CID: 162643136

Max Phase: Preclinical

Molecular Formula: C14H14N6O2

Molecular Weight: 298.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNC(=O)c1cnc(N)n2nc(-c3cccc(O)c3)nc12

Standard InChI:  InChI=1S/C14H14N6O2/c1-2-16-13(22)10-7-17-14(15)20-12(10)18-11(19-20)8-4-3-5-9(21)6-8/h3-7,21H,2H2,1H3,(H2,15,17)(H,16,22)

Standard InChI Key:  BXKGQASXPLCNRU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   33.7518  -22.6619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7506  -23.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4655  -23.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4636  -22.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1790  -22.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1838  -23.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9713  -23.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4532  -23.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9635  -22.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4611  -21.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4665  -24.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7525  -25.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1815  -25.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8954  -24.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6104  -25.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2782  -23.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6922  -23.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5165  -23.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9256  -23.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5044  -22.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6816  -22.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9101  -21.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4 10  1  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776464

   ---

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: 298.31

Molecular Weight (Monoisotopic): 298.1178

AlogP: 0.83

#Rotatable Bonds: 3

Polar Surface Area: 118.43

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.35

CX Basic pKa: 0.25

CX LogP: 1.45

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: -1.55

References

1. Grieco I,Bissaro M,Tiz DB,Perez DI,Perez C,Martinez A,Redenti S,Mariotto E,Bortolozzi R,Viola G,Cozza G,Spalluto G,Moro S,Federico S.  (2021)  Developing novel classes of protein kinase CK1δ inhibitors by fusing [1,2,4]triazole with different bicyclic heteroaromatic systems.,  216  [PMID:33721670] [10.1016/j.ejmech.2021.113331]

Source

Source(1):

• Scientific Literature