SID103050547

ID: ALA2362893

PubChem CID: 49778346

Max Phase: Preclinical

Molecular Formula: C22H31N7O2

Molecular Weight: 425.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCNc1ncnc2c1ncn2[C@H]1CN(CCc2ccccc2)C[C@@H](CO)O1

Standard InChI:  InChI=1S/C22H31N7O2/c1-27(2)11-9-23-21-20-22(25-15-24-21)29(16-26-20)19-13-28(12-18(14-30)31-19)10-8-17-6-4-3-5-7-17/h3-7,15-16,18-19,30H,8-14H2,1-2H3,(H,23,24,25)/t18-,19+/m0/s1

Standard InChI Key:  WCWBSFPCGODGID-RBUKOAKNSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  1  0  0  0  0  0999 V2000
    3.6753   -2.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030   -5.5008    0.0000 O   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
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -5.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    6.0270    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
    2.1852   -2.6281    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
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -4.1987    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
    3.3443   -5.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -6.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419   -4.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -7.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -8.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878    5.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007  -10.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -8.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913  -11.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -9.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965  -11.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796    7.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259    5.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 16  1  0
  2 20  1  0
  3 10  1  0
 12  3  1  6
  3 14  1  0
  4 11  1  0
  4 14  2  0
  5 10  1  0
  5 17  2  0
  6 15  1  0
  6 18  1  0
  6 19  1  0
  7 13  2  0
  7 17  1  0
  8 13  1  0
  8 21  1  0
  9 24  1  0
  9 30  1  0
  9 31  1  0
 10 11  2  0
 11 13  1  0
 12 15  1  0
 16 18  1  0
 16 20  1  6
 19 22  1  0
 21 24  1  0
 22 23  1  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2362893

   [(2S,6R)-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]-4-(2-phenylethyl)morpholin-2-yl]methanol

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: 425.54

Molecular Weight (Monoisotopic): 425.2539

AlogP: 1.23

#Rotatable Bonds: 9

Polar Surface Area: 91.57

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.68

CX LogP: 1.52

CX LogD: 0.11

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -0.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays