| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA442200
Max Phase: Preclinical
Molecular Formula: C17H29N7O6
Molecular Weight: 427.46
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)Oc1nn[nH]n1)C(C)C
Standard InChI: InChI=1S/C17H29N7O6/c1-8(2)6-11(19-15(28)12(7-25)18-10(5)26)14(27)20-13(9(3)4)16(29)30-17-21-23-24-22-17/h8-9,11-13,25H,6-7H2,1-5H3,(H,18,26)(H,19,28)(H,20,27)(H,21,22,23,24)/t11-,12-,13-/m0/s1
Standard InChI Key: FKDBIITUDNKYRY-AVGNSLFASA-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: 427.46 | Molecular Weight (Monoisotopic): 427.2179 | AlogP: -1.73 | #Rotatable Bonds: 11 |
| Polar Surface Area: 188.29 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.05 | CX Basic pKa: | CX LogP: -0.60 | CX LogD: -2.14 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.26 | Np Likeness Score: -0.28 |
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):