1-(2-(4-(4-Chlorobenzyl)piperazin-1-yl)-2-oxoethyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

ID: ALA4475078

PubChem CID: 26756455

Max Phase: Preclinical

Molecular Formula: C20H23ClN6O3

Molecular Weight: 430.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cnc2c1c(=O)n(CC(=O)N1CCN(Cc3ccc(Cl)cc3)CC1)c(=O)n2C

Standard InChI:  InChI=1S/C20H23ClN6O3/c1-23-13-22-18-17(23)19(29)27(20(30)24(18)2)12-16(28)26-9-7-25(8-10-26)11-14-3-5-15(21)6-4-14/h3-6,13H,7-12H2,1-2H3

Standard InChI Key:  VHGQRQGNPLMASI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.5485   -5.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1361   -7.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2538   -6.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4302   -7.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3060   -5.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3065   -6.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0158   -6.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5987   -5.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994   -4.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3061   -3.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3071   -3.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5993   -2.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8888   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913   -3.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5989   -1.8140    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475078

   1-[2-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 430.90

Molecular Weight (Monoisotopic): 430.1520

AlogP: 0.43

#Rotatable Bonds: 4

Polar Surface Area: 85.37

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.02

CX LogP: 0.75

CX LogD: 0.73

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.77

References

1. Ma T, Ma QS, Yu B, Liu HM..  (2019)  Discovery of the theobromine derivative MQS-14 that induces death of MGC-803 cells mainly through ROS-mediated mechanisms.,  174  [PMID:31029946] [10.1016/j.ejmech.2019.04.044]

Source

Source(1):

• Scientific Literature