| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA599646
Max Phase: Preclinical
Molecular Formula: C27H21NO5S
Molecular Weight: 471.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccccc1C(=O)O
Standard InChI: InChI=1S/C27H21NO5S/c1-2-33-27(32)23-22(19-14-12-18(13-15-19)17-8-4-3-5-9-17)16-34-25(23)28-24(29)20-10-6-7-11-21(20)26(30)31/h3-16H,2H2,1H3,(H,28,29)(H,30,31)
Standard InChI Key: FRVLYMWGVLAWLJ-UHFFFAOYSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 1B 8528 Activities
T-cell protein-tyrosine phosphatase 1317 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Leukocyte common antigen 2317 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein phosphatase 2A regulatory subunit B' 34 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Receptor-type tyrosine-protein phosphatase F (LAR) 718 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 471.53 | Molecular Weight (Monoisotopic): 471.1140 | AlogP: 6.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.91 | CX Basic pKa: | CX LogP: 6.97 | CX LogD: 3.49 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -0.99 |
References
| 1. Ye D, Zhang Y, Wang F, Zheng M, Zhang X, Luo X, Shen X, Jiang H, Liu H.. (2010) Novel thiophene derivatives as PTP1B inhibitors with selectivity and cellular activity., 18 (5): [PMID:20153651] [10.1016/j.bmc.2010.01.055] |
Source
Source(1):