| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA113027
Max Phase: Preclinical
Molecular Formula: C14H25N3O6
Molecular Weight: 331.37
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)O)C(C)C
Standard InChI: InChI=1S/C14H25N3O6/c1-7(2)10(12(21)22)16-13(23)14(4,5)17-11(20)9(6-18)15-8(3)19/h7,9-10,18H,6H2,1-5H3,(H,15,19)(H,16,23)(H,17,20)(H,21,22)/t9-,10-/m0/s1
Standard InChI Key: CWOSGTNZAAQWPL-UWVGGRQHSA-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: 331.37 | Molecular Weight (Monoisotopic): 331.1743 | AlogP: -1.40 | #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: 3.87 | CX Basic pKa: | CX LogP: -1.56 | CX LogD: -4.79 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: -0.13 |
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):