N5-(4-chlorobenzyl)-2-(3,5-dimethoxyphenyl)-[1,2,4]-triazolo-[1,5-a][1,3,5]-triazine-5,7-diamine

ID: ALA4789767

PubChem CID: 162669348

Max Phase: Preclinical

Molecular Formula: C19H18ClN7O2

Molecular Weight: 411.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(-c2nc3nc(NCc4ccc(Cl)cc4)nc(N)n3n2)c1

Standard InChI:  InChI=1S/C19H18ClN7O2/c1-28-14-7-12(8-15(9-14)29-2)16-23-19-25-18(24-17(21)27(19)26-16)22-10-11-3-5-13(20)6-4-11/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25,26)

Standard InChI Key:  YNMBPHGFKAEGFJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9967  -25.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955  -26.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036  -26.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018  -25.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104  -25.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152  -26.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952  -26.7967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726  -26.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1875  -25.4722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993  -24.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897  -26.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8999  -26.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164  -26.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1216  -26.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7044  -25.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8894  -25.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1063  -24.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875  -26.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801  -26.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721  -26.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654  -26.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579  -26.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568  -27.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692  -28.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738  -27.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1288  -27.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7240  -28.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235  -24.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493  -28.1827    0.0000 Cl  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
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 13 26  1  0
 26 27  1  0
 17 28  1  0
 23 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4789767

   ---

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: 411.85

Molecular Weight (Monoisotopic): 411.1211

AlogP: 3.05

#Rotatable Bonds: 6

Polar Surface Area: 112.48

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.31

CX Basic pKa: 1.54

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.42

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