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

ID: ALA4765035

PubChem CID: 162661502

Max Phase: Preclinical

Molecular Formula: C20H21N7O2

Molecular Weight: 391.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(-c2nc3nc(NCc4cccc(C)c4)nc(N)n3n2)c1

Standard InChI:  InChI=1S/C20H21N7O2/c1-12-5-4-6-13(7-12)11-22-19-24-18(21)27-20(25-19)23-17(26-27)14-8-15(28-2)10-16(9-14)29-3/h4-10H,11H2,1-3H3,(H3,21,22,23,24,25,26)

Standard InChI Key:  USUFCKMTQNVGNK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   29.3968  -24.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3957  -25.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1037  -25.9712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1019  -24.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8106  -24.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8154  -25.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5954  -25.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0727  -25.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5876  -24.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0995  -23.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8899  -25.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3001  -25.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1165  -25.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5218  -25.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1046  -24.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2896  -24.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5065  -23.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6877  -25.9703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9803  -25.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2722  -25.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5656  -25.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8581  -25.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8570  -26.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5693  -27.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2740  -26.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5289  -26.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1242  -27.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3237  -23.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1509  -25.5557    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
  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
 22 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4765035

   ---

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: 391.44

Molecular Weight (Monoisotopic): 391.1757

AlogP: 2.71

#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: 3.98

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.41

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