| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1709486
Max Phase: Preclinical
Molecular Formula: C14H10N4O8S2
Molecular Weight: 426.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C14H10N4O8S2/c1-27(23,24)12(9-15)7-10-3-2-6-16(10)28(25,26)14-5-4-11(17(19)20)8-13(14)18(21)22/h2-8H,1H3/b12-7+
Standard InChI Key: NYAMAGOBOMGIJM-KPKJPENVSA-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: 426.39 | Molecular Weight (Monoisotopic): 425.9940 | AlogP: 1.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 183.28 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.80 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):