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

ID: ALA4476672

Chembl Id: CHEMBL4476672

PubChem CID: 82018566

Max Phase: Preclinical

Molecular Formula: C16H16ClN5O2

Molecular Weight: 345.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(nc3n2CCN(c2ccc(Cl)cc2)C3)n(C)c1=O

Standard InChI:  InChI=1S/C16H16ClN5O2/c1-19-14-13(15(23)20(2)16(19)24)22-8-7-21(9-12(22)18-14)11-5-3-10(17)4-6-11/h3-6H,7-9H2,1-2H3

Standard InChI Key:  JOJMEKIQIVONGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4476672

   8-(4-chlorophenyl)-1,3-dimethyl-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: 345.79

Molecular Weight (Monoisotopic): 345.0993

AlogP: 1.11

#Rotatable Bonds: 1

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:

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -1.66

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