ID: ALA4451303

Max Phase: Preclinical

Molecular Formula: C20H23N5O2

Molecular Weight: 365.44

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(=O)c2c(nc3n2CCN([C@@H]2CCCc4ccccc42)C3)n(C)c1=O

Standard InChI:  InChI=1S/C20H23N5O2/c1-22-18-17(19(26)23(2)20(22)27)25-11-10-24(12-16(25)21-18)15-9-5-7-13-6-3-4-8-14(13)15/h3-4,6,8,15H,5,7,9-12H2,1-2H3/t15-/m1/s1

Standard InChI Key:  GEMWFQCNZGPNFF-OAHLLOKOSA-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: 365.44

Molecular Weight (Monoisotopic): 365.1852

AlogP: 1.33

#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: 5.62

CX LogP: 2.01

CX LogD: 2.00

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -0.84

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