SID24724338

ID: ALA1601286

PubChem CID: 973925

Max Phase: Preclinical

Molecular Formula: C16H17N5O4

Molecular Weight: 343.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2C)n(C)c1=O

Standard InChI:  InChI=1S/C16H17N5O4/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)17-7-9-4-5-10-11(6-9)25-8-24-10/h4-6H,7-8H2,1-3H3,(H,17,18)

Standard InChI Key:  DBUTWVGFZXXEMP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.7722    0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -2.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    0.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    1.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    0.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5347   -1.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -0.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -0.5491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    0.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5347   -0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855    0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0
  2 14  2  0
  3 18  1  0
  3 25  1  0
  4 20  1  0
  4 25  1  0
  5 10  1  0
  5 13  1  0
  5 15  1  0
  6 11  1  0
  6 14  1  0
  6 16  1  0
  7 12  1  0
  7 14  1  0
  7 21  1  0
  8 11  1  0
  8 13  2  0
  9 13  1  0
  9 19  1  0
 10 11  2  0
 10 12  1  0
 17 19  1  0
 17 22  1  0
 17 23  2  0
 18 20  1  0
 18 22  2  0
 20 24  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1601286

   8-(1,3-Benzodioxol-5-ylmethylamino)-1,3,7-trimethylpurine-2,6-dione

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: 343.34

Molecular Weight (Monoisotopic): 343.1281

AlogP: 0.31

#Rotatable Bonds: 3

Polar Surface Area: 92.31

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.96

CX LogD: 0.96

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.07

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays