2-(furan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

ID: ALA3745825

Chembl Id: CHEMBL3745825

PubChem CID: 71878818

Max Phase: Preclinical

Molecular Formula: C12H10N2O2S

Molecular Weight: 246.29

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1sc2nc(-c3ccoc3)[nH]c(=O)c2c1C

Standard InChI:  InChI=1S/C12H10N2O2S/c1-6-7(2)17-12-9(6)11(15)13-10(14-12)8-3-4-16-5-8/h3-5H,1-2H3,(H,13,14,15)

Standard InChI Key:  NHIKEJUFBKZJPR-UHFFFAOYSA-N

Associated Targets(Human)

TMIGD3 Tchem Transmembrane domain-containing protein TMIGD3 (200 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADORA1 Tclin Adenosine receptors; A1 & A3 (1051 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

Calculated Properties

Molecular Weight: 246.29Molecular Weight (Monoisotopic): 246.0463AlogP: 2.86#Rotatable Bonds: 1
Polar Surface Area: 58.89Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 7.81CX Basic pKa: 0.91CX LogP: 2.87CX LogD: 2.75
Aromatic Rings: 3Heavy Atoms: 17QED Weighted: 0.72Np Likeness Score: -1.49

References

1. Ranganathan A, Stoddart LA, Hill SJ, Carlsson J..  (2015)  Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models.,  58  (24): [PMID:26592528] [10.1021/acs.jmedchem.5b01120]

Source