SID24386390

ID: ALA1314412

PubChem CID: 4900953

Max Phase: Preclinical

Molecular Formula: C24H25ClN6O2

Molecular Weight: 464.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2Cc1ccccc1

Standard InChI:  InChI=1S/C24H25ClN6O2/c1-28-22-21(23(32)27-24(28)33)31(15-17-6-3-2-4-7-17)20(26-22)16-29-10-12-30(13-11-29)19-9-5-8-18(25)14-19/h2-9,14H,10-13,15-16H2,1H3,(H,27,32,33)

Standard InChI Key:  QNKCYRFVCIAPFT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   -4.6903    0.6978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    7.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    4.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    6.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    4.8741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    5.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    6.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    4.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    3.5557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    5.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278    5.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    6.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    5.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978    7.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    5.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    7.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    4.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    3.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028    4.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007    8.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    7.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028    2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278    2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    9.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    8.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028    1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    8.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278    1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0
  2 13  2  0
  3 14  2  0
  4 10  1  0
  4 12  1  0
  4 15  1  0
  5 11  1  0
  5 14  1  0
  5 18  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  1  0
  8 16  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 25  1  0
 10 11  2  0
 10 13  1  0
 12 16  1  0
 15 17  1  0
 17 23  2  0
 17 24  1  0
 19 21  1  0
 20 22  1  0
 23 28  1  0
 24 29  2  0
 25 26  2  0
 25 27  1  0
 26 30  1  0
 27 32  2  0
 28 31  2  0
 29 31  1  0
 30 33  2  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1314412

   7-Benzyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-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: 464.96

Molecular Weight (Monoisotopic): 464.1728

AlogP: 2.45

#Rotatable Bonds: 5

Polar Surface Area: 79.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.21

CX Basic pKa: 5.51

CX LogP: 3.31

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.87

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays