The store will not work correctly when cookies are disabled.
2-cyclopropyl-6-ethylthieno[2,3-d]pyrimidin-4(3H)-one
ID: ALA3746858
Chembl Id: CHEMBL3746858
Cas Number: 1241340-42-0
PubChem CID: 47069386
Max Phase: Preclinical
Molecular Formula: C11H12N2OS
Molecular Weight: 220.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCc1cc2c(=O)[nH]c(C3CC3)nc2s1
Standard InChI: InChI=1S/C11H12N2OS/c1-2-7-5-8-10(14)12-9(6-3-4-6)13-11(8)15-7/h5-6H,2-4H2,1H3,(H,12,13,14)
Standard InChI Key: GNLXHIJOMOFPFX-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 |
---|
Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Calculated Properties
Molecular Weight: 220.30 | Molecular Weight (Monoisotopic): 220.0670 | AlogP: 2.42 | #Rotatable Bonds: 2 |
Polar Surface Area: 45.75 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 9.52 | CX Basic pKa: 3.07 | CX LogP: 2.59 | CX LogD: 2.59 |
Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.84 | Np Likeness Score: -1.77 |
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] |