3-(5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl)phenol

ID: ALA4764918

PubChem CID: 162661830

Max Phase: Preclinical

Molecular Formula: C24H21N7O

Molecular Weight: 423.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1cccc(-c2nc3nc(NCc4ccccc4)nc(NCc4ccccc4)n3n2)c1

Standard InChI:  InChI=1S/C24H21N7O/c32-20-13-7-12-19(14-20)21-27-24-29-22(25-15-17-8-3-1-4-9-17)28-23(31(24)30-21)26-16-18-10-5-2-6-11-18/h1-14,32H,15-16H2,(H2,25,26,27,28,29,30)

Standard InChI Key:  VMBPLXVXKDEADE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   33.7098  -14.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7086  -15.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4167  -15.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4149  -13.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1235  -14.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1283  -15.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9083  -15.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3857  -14.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9006  -13.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4125  -13.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2029  -14.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6131  -15.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4295  -15.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8347  -14.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4176  -13.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6025  -13.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8195  -13.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0006  -15.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2932  -15.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5852  -15.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8786  -15.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1710  -15.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1699  -16.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8823  -16.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5869  -16.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7035  -12.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7011  -11.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4095  -11.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4074  -10.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6979  -10.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9891  -10.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9947  -11.3979    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
 10 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764918

   ---

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: 423.48

Molecular Weight (Monoisotopic): 423.1808

AlogP: 4.12

#Rotatable Bonds: 7

Polar Surface Area: 100.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.35

CX Basic pKa: 1.29

CX LogP: 5.66

CX LogD: 5.65

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.15

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