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ID: ALA3593817
Max Phase: Preclinical
Molecular Formula: C20H27N3O5S
Molecular Weight: 421.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(C)cc1
Standard InChI: InChI=1S/C20H27N3O5S/c1-5-27-18-12-17(23-29(4,25)26)19(28-6-2)11-15(18)13-21-20(24)22-16-9-7-14(3)8-10-16/h7-12,23H,5-6,13H2,1-4H3,(H2,21,22,24)
Standard InChI Key: ADBBUKZUEBEVEK-UHFFFAOYSA-N
Associated Targets(Human)
Receptor-type tyrosine-protein phosphatase F (LAR) 718 Activities
Protein-tyrosine phosphatase 2C 2297 Activities
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Protein-tyrosine phosphatase 1C 687 Activities
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T-cell protein-tyrosine phosphatase 1317 Activities
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Protein-tyrosine phosphatase 1B 8528 Activities
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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: 421.52 | Molecular Weight (Monoisotopic): 421.1671 | AlogP: 3.49 | #Rotatable Bonds: 9 |
| Polar Surface Area: 105.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.29 | CX Basic pKa: | CX LogP: 2.11 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.72 |
References
| 1. Du Y, Ling H, Zhang M, Shen J, Li Q.. (2015) Discovery of novel, potent, selective and cellular active ADC type PTP1B inhibitors via fragment-docking-oriented de novel design., 23 (15): [PMID:26100442] [10.1016/j.bmc.2015.05.032] |
Source
Source(1):