SID860927

ID: ALA1486406

Cas Number: 536719-40-1

PubChem CID: 662200

Max Phase: Preclinical

Molecular Formula: C21H26ClN5O2S

Molecular Weight: 447.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(nc(SCCN3CCCCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O

Standard InChI:  InChI=1S/C21H26ClN5O2S/c1-24-18-17(19(28)25(2)21(24)29)27(14-15-6-8-16(22)9-7-15)20(23-18)30-13-12-26-10-4-3-5-11-26/h6-9H,3-5,10-14H2,1-2H3

Standard InChI Key:  JITKPWYHHRRNRD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.7399    2.7216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -1.1829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    0.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148   -2.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -2.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.8503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -0.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    0.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148   -0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0
  2 13  1  0
  2 19  1  0
  3 12  2  0
  4 14  2  0
  5 10  1  0
  5 13  1  0
  5 15  1  0
  6 11  1  0
  6 14  1  0
  6 17  1  0
  7 11  1  0
  7 13  2  0
  8 12  1  0
  8 14  1  0
  8 18  1  0
  9 24  1  0
  9 26  1  0
  9 27  1  0
 10 11  2  0
 10 12  1  0
 15 16  1  0
 16 20  2  0
 16 21  1  0
 19 24  1  0
 20 22  1  0
 21 23  2  0
 22 25  2  0
 23 25  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1486406

   7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-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: 447.99

Molecular Weight (Monoisotopic): 447.1496

AlogP: 2.71

#Rotatable Bonds: 6

Polar Surface Area: 65.06

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.29

CX LogP: 3.70

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -1.94

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays