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ID: ALA3823340
Max Phase: Preclinical
Molecular Formula: C29H34N2O9S2
Molecular Weight: 618.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)S(=O)(=O)Cc2ccccc2)cc1C(=O)OC
Standard InChI: InChI=1S/C29H34N2O9S2/c1-5-17-40-27-16-15-25(18-26(27)29(33)39-3)31(42(36,37)21-23-9-7-6-8-10-23)19-22-11-13-24(14-12-22)30(41(4,34)35)20-28(32)38-2/h6-16,18H,5,17,19-21H2,1-4H3
Standard InChI Key: QJUCMQDJOAFEOQ-UHFFFAOYSA-N
Associated Targets(Human)
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)
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PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)
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PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
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PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 Activities)
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Associated Targets(non-human)
Ptpn1 Protein-tyrosine phosphatase 1B (270 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: 618.73 | Molecular Weight (Monoisotopic): 618.1706 | AlogP: 3.74 | #Rotatable Bonds: 14 |
| Polar Surface Area: 136.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.25 | Np Likeness Score: -1.15 |
References
| 1. Liu P, Du Y, Song L, Shen J, Li Q.. (2016) Discovery of novel, high potent, ABC type PTP1B inhibitors with TCPTP selectivity and cellular activity., 118 [PMID:27123900] [10.1016/j.ejmech.2016.04.014] |
Source
Source(1):