| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA112103
Max Phase: Preclinical
Molecular Formula: C17H23N3O6
Molecular Weight: 365.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CO)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
Standard InChI: InChI=1S/C17H23N3O6/c1-9(2)14(17(25)26)20-15(23)11-4-6-12(7-5-11)19-16(24)13(8-21)18-10(3)22/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26)/t13-,14-/m0/s1
Standard InChI Key: GJBNZUJANWUXPU-KBPBESRZSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 1E 88 Activities
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: 365.39 | Molecular Weight (Monoisotopic): 365.1587 | AlogP: -0.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 144.83 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.63 | CX Basic pKa: | CX LogP: -0.36 | CX LogD: -3.70 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: -0.58 |
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):