ID: ALA1316687
Chembl Id: CHEMBL1316687
PubChem CID: 44607949
Max Phase: Preclinical
Molecular Formula: C20H12FN3O4S2
Molecular Weight: 441.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#C/C(=C\c1cccn1S(=O)(=O)c1cccc(C#N)c1)S(=O)(=O)c1ccc(F)cc1
Standard InChI: InChI=1S/C20H12FN3O4S2/c21-16-6-8-18(9-7-16)29(25,26)20(14-23)12-17-4-2-10-24(17)30(27,28)19-5-1-3-15(11-19)13-22/h1-12H/b20-12+
Standard InChI Key: GTRVPJBVKDIFNU-UDWIEESQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 441.47 | Molecular Weight (Monoisotopic): 441.0253 | AlogP: 3.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 120.79 | Molecular Species: ┄ | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -1.81 |
| 1. PubChem BioAssay data set, |
| 2. Bachovchin DA, Zuhl AM, Speers AE, Wolfe MR, Weerapana E, Brown SJ, Rosen H, Cravatt BF.. (2011) Discovery and optimization of sulfonyl acrylonitriles as selective, covalent inhibitors of protein phosphatase methylesterase-1., 54 (14): [PMID:21639134] [10.1021/jm200502u] |
Source(2):
