[4-(1H-benzimidazol-2-yl)-phenyl]-[6-(4-methyl-piperazin-1-yl)-4-morpholin-4-yl-[1,3,5]triazin-2-yl]-amine

ID: ALA3808767

PubChem CID: 127044242

Max Phase: Preclinical

Molecular Formula: C25H29N9O

Molecular Weight: 471.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)CC1

Standard InChI:  InChI=1S/C25H29N9O/c1-32-10-12-33(13-11-32)24-29-23(30-25(31-24)34-14-16-35-17-15-34)26-19-8-6-18(7-9-19)22-27-20-4-2-3-5-21(20)28-22/h2-9H,10-17H2,1H3,(H,27,28)(H,26,29,30,31)

Standard InChI Key:  FIKGOHZXUNZOFM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.5716    0.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7060    1.8887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114    1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.9915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903    4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4848    4.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427    3.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1320    5.5807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    5.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    6.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201    8.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149    8.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708    6.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8380    3.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4770    4.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9717    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    3.6252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6940    2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0234    3.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
  5  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 17 20  1  0
  7 14  1  0
  1  3  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 31  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 30 35  2  0
 29 32  2  0
 24 27  1  0
  1 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3808767

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 471.57

Molecular Weight (Monoisotopic): 471.2495

AlogP: 2.75

#Rotatable Bonds: 5

Polar Surface Area: 98.33

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.56

CX Basic pKa: 7.24

CX LogP: 4.49

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.50

References

1. Singla P, Luxami V, Paul K..  (2016)  Synthesis and in vitro evaluation of novel triazine analogues as anticancer agents and their interaction studies with bovine serum albumin.,  117  [PMID:27089212] [10.1016/j.ejmech.2016.03.088]

Source

Source(1):

• Scientific Literature