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6-ethyl-2-(furan-3-yl)thieno[2,3-d]pyrimidin-4(3H)-one
ID: ALA3745803
Chembl Id: CHEMBL3745803
PubChem CID: 71878833
Max Phase: Preclinical
Molecular Formula: C12H10N2O2S
Molecular Weight: 246.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCc1cc2c(=O)[nH]c(-c3ccoc3)nc2s1
Standard InChI: InChI=1S/C12H10N2O2S/c1-2-8-5-9-11(15)13-10(14-12(9)17-8)7-3-4-16-6-7/h3-6H,2H2,1H3,(H,13,14,15)
Standard InChI Key: WESMFTUKYUALDR-UHFFFAOYSA-N
Associated Targets(Human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 246.29 | Molecular Weight (Monoisotopic): 246.0463 | AlogP: 2.81 | #Rotatable Bonds: 2 |
Polar Surface Area: 58.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 7.82 | CX Basic pKa: 1.19 | CX LogP: 2.80 | CX LogD: 2.68 |
Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.76 | Np Likeness Score: -1.45 |
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] |