ID: ALA4092103

Max Phase: Preclinical

Molecular Formula: C19H14N4O

Molecular Weight: 314.35

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(Nc1nccn2cc(-c3ccccc3)nc12)c1ccccc1

Standard InChI:  InChI=1S/C19H14N4O/c24-19(15-9-5-2-6-10-15)22-17-18-21-16(13-23(18)12-11-20-17)14-7-3-1-4-8-14/h1-13H,(H,20,22,24)

Standard InChI Key:  ZBZLIMXLZLGHSQ-UHFFFAOYSA-N

Associated Targets(Human)

Transmembrane domain-containing protein TMIGD3 200 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Adenosine A1 receptor 17603 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Adenosine A2a receptor 16305 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Adenosine A2b receptor 7672 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Adenosine A3 receptor 15931 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Adenosine A3 receptor 846 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 314.35Molecular Weight (Monoisotopic): 314.1168AlogP: 3.65#Rotatable Bonds: 3
Polar Surface Area: 59.29Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 1.70CX LogP: 3.26CX LogD: 3.26
Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.63Np Likeness Score: -1.63

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