| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272895
Max Phase: Preclinical
Molecular Formula: C16H12N2S2
Molecular Weight: 296.42
Associated Items:
Representations
Canonical SMILES: S=C=Nc1ccc(CCc2ccc(N=C=S)cc2)cc1
Standard InChI: InChI=1S/C16H12N2S2/c19-11-17-15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)18-12-20/h3-10H,1-2H2
Standard InChI Key: KGPFLJVFCCOOEO-UHFFFAOYSA-N
Associated Targets(Human)
Pyrimidinergic receptor P2Y6 717 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Properties
| Molecular Weight: 296.42 | Molecular Weight (Monoisotopic): 296.0442 | AlogP: 4.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 24.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.55 | CX LogD: 6.55 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -0.33 |
References
| 1. Conroy S, Kindon N, Kellam B, Stocks MJ.. (2016) Drug-like Antagonists of P2Y Receptors-From Lead Identification to Drug Development., 59 (22): [PMID:27413802] [10.1021/acs.jmedchem.5b01972] |
Source
Source(1):