| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1716273
Max Phase: Preclinical
Molecular Formula: C13H14ClNS
Molecular Weight: 251.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2scc(CN3CCCC3)c2c1
Standard InChI: InChI=1S/C13H14ClNS/c14-11-3-4-13-12(7-11)10(9-16-13)8-15-5-1-2-6-15/h3-4,7,9H,1-2,5-6,8H2
Standard InChI Key: AEGSPKSPKDUBNG-UHFFFAOYSA-N
Associated Targets(non-human)
PvdQ 215 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: 251.78 | Molecular Weight (Monoisotopic): 251.0535 | AlogP: 4.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.36 | CX LogP: 3.80 | CX LogD: 2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: -2.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):