ID: ALA4579360

Max Phase: Preclinical

Molecular Formula: C18H21N5O3

Molecular Weight: 355.40

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(=O)c2c(nc3n2CCN(CCOc2ccccc2)C3)n(C)c1=O

Standard InChI:  InChI=1S/C18H21N5O3/c1-20-16-15(17(24)21(2)18(20)25)23-9-8-22(12-14(23)19-16)10-11-26-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3

Standard InChI Key:  SKDISFHJNUKJHY-UHFFFAOYSA-N

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

Properties

Molecular Weight: 355.40

Molecular Weight (Monoisotopic): 355.1644

AlogP: 0.33

#Rotatable Bonds: 4

Polar Surface Area: 74.29

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.04

CX LogP: 0.94

CX LogD: 0.94

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.45

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