| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1709887
Max Phase: Preclinical
Molecular Formula: C12H16N2O4S2
Molecular Weight: 316.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCS(=O)(=O)n1cccc1/C=C(\C#N)S(C)(=O)=O
Standard InChI: InChI=1S/C12H16N2O4S2/c1-3-4-8-20(17,18)14-7-5-6-11(14)9-12(10-13)19(2,15)16/h5-7,9H,3-4,8H2,1-2H3/b12-9+
Standard InChI Key: CBRKMCIMGQXXCA-FMIVXFBMSA-N
Associated Targets(Human)
Protein phosphatase methylesterase 1 52 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: 316.40 | Molecular Weight (Monoisotopic): 316.0551 | AlogP: 1.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -1.27 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):