8-(3,4-dichlorobenzyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrazino[1,2-f]purine-2,4(1H,3H)-dione

ID: ALA4548500

Chembl Id: CHEMBL4548500

PubChem CID: 155545414

Max Phase: Preclinical

Molecular Formula: C17H17Cl2N5O2

Molecular Weight: 394.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(nc3n2CCN(Cc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O

Standard InChI:  InChI=1S/C17H17Cl2N5O2/c1-21-15-14(16(25)22(2)17(21)26)24-6-5-23(9-13(24)20-15)8-10-3-4-11(18)12(19)7-10/h3-4,7H,5-6,8-9H2,1-2H3

Standard InChI Key:  KMYJUKQUMDPSJU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4548500

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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: 394.26

Molecular Weight (Monoisotopic): 393.0759

AlogP: 1.76

#Rotatable Bonds: 2

Polar Surface Area: 65.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.61

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -1.69

References

1. Brunschweiger A, Koch P, Schlenk M, Rafehi M, Radjainia H, Küppers P, Hinz S, Pineda F, Wiese M, Hockemeyer J, Heer J, Denonne F, Müller CE..  (2016)  8-Substituted 1,3-dimethyltetrahydropyrazino[2,1-f]purinediones: Water-soluble adenosine receptor antagonists and monoamine oxidase B inhibitors.,  24  (21): [PMID:27658798] [10.1016/j.bmc.2016.09.003]

Source

Source(1):

• Scientific Literature