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ID: ALA3746858
Max Phase: Preclinical
Molecular Formula: C11H12N2OS
Molecular Weight: 220.30
Molecule Type: Small molecule
Associated Items:
Representations
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)
Transmembrane domain-containing protein TMIGD3 200 Activities
Adenosine A1 receptor 17603 Activities
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Adenosine receptors; A1 & A3 1051 Activities
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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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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: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| 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] |
Source
Source(1):