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ID: ALA365490
Max Phase: Preclinical
Molecular Formula: C36H28O4
Molecular Weight: 524.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
Standard InChI: InChI=1S/C36H28O4/c37-36(38)34(24-26-11-5-2-6-12-26)39-30-21-19-28(20-22-30)27-15-17-29(18-16-27)35-31-13-7-8-14-32(31)40-33(35)23-25-9-3-1-4-10-25/h1-22,34H,23-24H2,(H,37,38)/t34-/m0/s1
Standard InChI Key: CBAKPPAEHFOGJA-UMSFTDKQSA-N
Associated Targets(Human)
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 Activities)
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DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)
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PTPRA Tchem Receptor-type tyrosine-protein phosphatase alpha (287 Activities)
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PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)
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Associated Targets(non-human)
Mus musculus (284745 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: 524.62 | Molecular Weight (Monoisotopic): 524.1988 | AlogP: 8.43 | #Rotatable Bonds: 9 |
| Polar Surface Area: 59.67 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.94 | CX Basic pKa: | CX LogP: 8.83 | CX LogD: 5.63 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: 0.16 |
References
| 1. Malamas MS, Sredy J, Moxham C, Katz A, Xu W, McDevitt R, Adebayo FO, Sawicki DR, Seestaller L, Sullivan D, Taylor JR.. (2000) Novel benzofuran and benzothiophene biphenyls as inhibitors of protein tyrosine phosphatase 1B with antihyperglycemic properties., 43 (7): [PMID:10753467] [10.1021/jm990560c] |
| 2. Yang C, Cross K, Myatt GJ, Blower PE, Rathman JF.. (2004) Building predictive models for protein tyrosine phosphatase 1B inhibitors based on discriminating structural features by reassembling medicinal chemistry building blocks., 47 (24): [PMID:15537353] [10.1021/jm0497242] |
| 3. Cheng Y, Zhou M, Tung CH, Ji M, Zhang F.. (2010) Studies on two types of PTP1B inhibitors for the treatment of type 2 diabetes: Hologram QSAR for OBA and BBB analogues., 20 (11): [PMID:20452766] [10.1016/j.bmcl.2010.04.033] |
| 4. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A.. (2020) Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus., 207 [PMID:32871344] [10.1016/j.ejmech.2020.112742] |
Source
Source(1):