Ethyl 5-amino-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

ID: ALA4790041

PubChem CID: 162669857

Max Phase: Preclinical

Molecular Formula: C9H11N5O2

Molecular Weight: 221.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cnc(N)n2nc(C)nc12

Standard InChI:  InChI=1S/C9H11N5O2/c1-3-16-8(15)6-4-11-9(10)14-7(6)12-5(2)13-14/h4H,3H2,1-2H3,(H2,10,11)

Standard InChI Key:  NCJYSJOUGQNVSI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2569   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -3.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -2.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -3.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -3.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -2.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685   -2.2114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -1.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -4.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -4.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -4.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -4.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -4.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -2.8722    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA4790041

   ---

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: 221.22

Molecular Weight (Monoisotopic): 221.0913

AlogP: 0.19

#Rotatable Bonds: 2

Polar Surface Area: 95.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.75

CX LogP: 0.93

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -1.66

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