ID: ALA4574304

Max Phase: Preclinical

Molecular Formula: C19H21N5O2

Molecular Weight: 351.41

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(=O)c2c(nc3n2CCN(C2CCc4ccccc42)C3)n(C)c1=O

Standard InChI:  InChI=1S/C19H21N5O2/c1-21-17-16(18(25)22(2)19(21)26)24-10-9-23(11-15(24)20-17)14-8-7-12-5-3-4-6-13(12)14/h3-6,14H,7-11H2,1-2H3

Standard InChI Key:  RPKMNDYYVDIVKP-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: 351.41

Molecular Weight (Monoisotopic): 351.1695

AlogP: 0.94

#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: 5.35

CX LogP: 1.57

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -0.82

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