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ID: ALA3759414
Max Phase: Preclinical
Molecular Formula: C23H19N3O2S
Molecular Weight: 401.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2ccc(-c3noc(Cc4c[nH]c5ccccc45)n3)s2)cc1
Standard InChI: InChI=1S/C23H19N3O2S/c1-2-27-17-9-7-15(8-10-17)20-11-12-21(29-20)23-25-22(28-26-23)13-16-14-24-19-6-4-3-5-18(16)19/h3-12,14,24H,2,13H2,1H3
Standard InChI Key: RVFLDTJBWMTXKQ-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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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: 401.49 | Molecular Weight (Monoisotopic): 401.1198 | AlogP: 5.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -1.33 |
References
| 1. Zhang L, Jiang CS, Gao LX, Gong JX, Wang ZH, Li JY, Li J, Li XW, Guo YW.. (2016) Design, synthesis and in vitro activity of phidianidine B derivatives as novel PTP1B inhibitors with specific selectivity., 26 (3): [PMID:26774579] [10.1016/j.bmcl.2015.12.097] |
Source
Source(1):