| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA109876
Max Phase: Preclinical
Molecular Formula: C17H31N3O6
Molecular Weight: 373.45
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(C)C
Standard InChI: InChI=1S/C17H31N3O6/c1-9(2)7-12(19-16(24)13(8-21)18-11(5)22)15(23)20-14(10(3)4)17(25)26-6/h9-10,12-14,21H,7-8H2,1-6H3,(H,18,22)(H,19,24)(H,20,23)/t12-,13-,14-/m0/s1
Standard InChI Key: BRIGIKGUSAHAGE-IHRRRGAJSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 1E 88 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 373.45 | Molecular Weight (Monoisotopic): 373.2213 | AlogP: -0.67 | #Rotatable Bonds: 10 |
| Polar Surface Area: 133.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.87 | CX Basic pKa: | CX LogP: -0.59 | CX LogD: -0.59 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: 0.22 |
References
| 1. Sawa E, Takahashi M, Kamishohara M, Tazunoki T, Kimura K, Arai M, Miyazaki T, Kataoka S, Nishitoba T.. (1999) Structural modification of Fas C-terminal tripeptide and its effects on the inhibitory activity of Fas/FAP-1 binding., 42 (17): [PMID:10464015] [10.1021/jm980617f] |
Source
Source(1):