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

ID: ALA4446062

Chembl Id: CHEMBL4446062

PubChem CID: 7214067

Max Phase: Preclinical

Molecular Formula: C18H21N5O2

Molecular Weight: 339.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(nc3n2CCN(CCc2ccccc2)C3)n(C)c1=O

Standard InChI:  InChI=1S/C18H21N5O2/c1-20-16-15(17(24)21(2)18(20)25)23-11-10-22(12-14(23)19-16)9-8-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3

Standard InChI Key:  CUMFYHAXMMXANA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4446062

   1,3-dimethyl-8-(2-phenylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-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: 339.40

Molecular Weight (Monoisotopic): 339.1695

AlogP: 0.49

#Rotatable Bonds: 3

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: 6.90

CX LogP: 1.31

CX LogD: 1.19

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.28

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