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ID: ALA1711185
Max Phase: Preclinical
Molecular Formula: C17H18N2O4S2
Molecular Weight: 378.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)S(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C17H18N2O4S2/c1-17(2,3)24(20,21)16(13-18)12-14-8-7-11-19(14)25(22,23)15-9-5-4-6-10-15/h4-12H,1-3H3/b16-12+
Standard InChI Key: NFSCUWRBWSSYFF-FOWTUZBSSA-N
Associated Targets(Human)
Protein phosphatase methylesterase 1 52 Activities
Acylamino-acid-releasing enzyme 14 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Protein phosphatase methylesterase 1 22 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 378.48 | Molecular Weight (Monoisotopic): 378.0708 | AlogP: 2.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.00 | Molecular Species: | 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: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -1.16 |
References
| 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] |
| 3. PubChem BioAssay data set, |
Source
Source(2):