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

ID: ALA3809305

PubChem CID: 127044243

Max Phase: Preclinical

Molecular Formula: C24H26N8O

Molecular Weight: 442.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2[nH]c(-c3ccc(Nc4nc(N5CCCC5)nc(N5CCOCC5)n4)cc3)nc2c1

Standard InChI:  InChI=1S/C24H26N8O/c1-2-6-20-19(5-1)26-21(27-20)17-7-9-18(10-8-17)25-22-28-23(31-11-3-4-12-31)30-24(29-22)32-13-15-33-16-14-32/h1-2,5-10H,3-4,11-16H2,(H,26,27)(H,25,28,29,30)

Standard InChI Key:  SXQGXOOUUKHBOL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 38  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
   12.8380    3.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5935    4.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0538    4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1791    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7962    2.2371    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
    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
  8 12  1  0
  7  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
  5 13  1  0
  1  3  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 29  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 27 30  2  0
 22 25  1  0
  1 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3809305

   ---

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: 442.53

Molecular Weight (Monoisotopic): 442.2230

AlogP: 3.60

#Rotatable Bonds: 5

Polar Surface Area: 95.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.56

CX Basic pKa: 7.37

CX LogP: 5.05

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.48

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