| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2144363
Max Phase: Preclinical
Molecular Formula: C16H20N4OS
Molecular Weight: 316.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(SCC(=O)NC2CC2)nnc1-c1ccc(C)cc1
Standard InChI: InChI=1S/C16H20N4OS/c1-3-20-15(12-6-4-11(2)5-7-12)18-19-16(20)22-10-14(21)17-13-8-9-13/h4-7,13H,3,8-10H2,1-2H3,(H,17,21)
Standard InChI Key: LUVZWLIBXHWDKF-UHFFFAOYSA-N
Associated Targets(Human)
Glycoprotein hormones alpha chain 29278 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: 316.43 | Molecular Weight (Monoisotopic): 316.1358 | AlogP: 2.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.39 | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: -2.67 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):