ID: ALA4294681

Max Phase: Preclinical

Molecular Formula: C19H24N6O5

Molecular Weight: 416.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1cnc(NCCNC(=O)OC(C)(C)C)n2nc(-c3ccco3)nc12

Standard InChI:  InChI=1S/C19H24N6O5/c1-5-28-16(26)12-11-22-17(20-8-9-21-18(27)30-19(2,3)4)25-15(12)23-14(24-25)13-7-6-10-29-13/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,22)(H,21,27)

Standard InChI Key:  HUFLEYUDQOMVLQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 416.44

Molecular Weight (Monoisotopic): 416.1808

AlogP: 2.50

#Rotatable Bonds: 7

Polar Surface Area: 132.88

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.84

References

1. Federico S, Margiotta E, Salmaso V, Pastorin G, Kachler S, Klotz KN, Moro S, Spalluto G..  (2018)  [1,2,4]Triazolo[1,5-c]pyrimidines as adenosine receptor antagonists: Modifications at the 8 position to reach selectivity towards A3 adenosine receptor subtype.,  157  [PMID:30144700] [10.1016/j.ejmech.2018.08.042]

Source

Source(1):

• Scientific Literature