ID: ALA4069012

Max Phase: Preclinical

Molecular Formula: C24H17N5O

Molecular Weight: 391.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)c1cccnc1

Standard InChI:  InChI=1S/C24H17N5O/c30-24(19-12-7-13-25-14-19)28-22-23-27-21(18-10-5-2-6-11-18)16-29(23)15-20(26-22)17-8-3-1-4-9-17/h1-16H,(H,26,28,30)

Standard InChI Key:  QFDXEBQTCRYVFW-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: 391.43

Molecular Weight (Monoisotopic): 391.1433

AlogP: 4.71

#Rotatable Bonds: 4

Polar Surface Area: 72.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.50

CX Basic pKa: 3.51

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.27

References

1. Poli D, Falsini M, Varano F, Betti M, Varani K, Vincenzi F, Pugliese AM, Pedata F, Dal Ben D, Thomas A, Palchetti I, Bettazzi F, Catarzi D, Colotta V..  (2017)  Imidazo[1,2-a]pyrazin-8-amine core for the design of new adenosine receptor antagonists: Structural exploration to target the A3 and A2A subtypes.,  125  [PMID:27721147] [10.1016/j.ejmech.2016.09.076]

2. Saini A, Patel R, Gaba S, Singh G, Gupta GD, Monga V..  (2022)  Adenosine receptor antagonists: Recent advances and therapeutic perspective.,  227  [PMID:34695776] [10.1016/j.ejmech.2021.113907]

Source

Source(1):

• Scientific Literature