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ID: ALA5275616
Max Phase: Preclinical
Molecular Formula: C22H17ClN4O4S2
Molecular Weight: 500.99
Associated Items:
Representations
Canonical SMILES: O=C(c1cccnc1Cl)N(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1
Standard InChI: InChI=1S/C22H17ClN4O4S2/c23-20-18(7-4-12-24-20)21(28)27(13-15-8-10-17(11-9-15)26-33(29,30)31)22-25-19(14-32-22)16-5-2-1-3-6-16/h1-12,14,26H,13H2,(H,29,30,31)
Standard InChI Key: CJJTVPXKJCZYFM-UHFFFAOYSA-N
Associated Targets(Human)
PTPRB Tchem Receptor-type tyrosine-protein phosphatase beta (330 Activities)
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
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PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
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PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)
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PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 500.99 | Molecular Weight (Monoisotopic): 500.0380 | AlogP: 4.92 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.49 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -1.79 | CX Basic pKa: | CX LogP: 1.84 | CX LogD: 1.75 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: -1.86 |
References
| 1. Zhang W, Wei Z, Huang G, Xie F, Zheng Z, Li S.. (2020) Study of triaryl-based sulfamic acid derivatives as HPTPβ inhibitors., 28 (23.0): [PMID:32992253] [10.1016/j.bmc.2020.115777] |
Source
Source(1):