| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3287834
Max Phase: Preclinical
Molecular Formula: C21H20N2OS
Molecular Weight: 348.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=N)c2ccccc2)cc1CSc1ccccc1
Standard InChI: InChI=1S/C21H20N2OS/c1-24-20-13-12-18(23-21(22)16-8-4-2-5-9-16)14-17(20)15-25-19-10-6-3-7-11-19/h2-14H,15H2,1H3,(H2,22,23)
Standard InChI Key: JUHJTTYKTBJFHZ-UHFFFAOYSA-N
Associated Targets(Human)
Pyroglutamylated RFamide peptide receptor 276 Activities
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 |
|---|
Properties
| Molecular Weight: 348.47 | Molecular Weight (Monoisotopic): 348.1296 | AlogP: 5.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 45.11 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.79 | CX LogP: 5.17 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.35 | Np Likeness Score: -0.93 |
References
| 1. Nordqvist A, Kristensson L, Johansson KE, Isaksson da Silva K, Fex T, Tyrchan C, Svensson Henriksson A, Nilsson K.. (2014) New Hits as Antagonists of GPR103 Identified by HTS., 5 (5): [PMID:24900874] [10.1021/ml400519h] |
Source
Source(1):