| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3982169
Max Phase: Preclinical
Molecular Formula: C20H29F2N4O7P
Molecular Weight: 506.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NCCCCC(NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(C)=O)C(N)=O
Standard InChI: InChI=1S/C20H29F2N4O7P/c1-12(27)24-10-4-3-5-16(18(23)29)26-19(30)17(25-13(2)28)11-14-6-8-15(9-7-14)20(21,22)34(31,32)33/h6-9,16-17H,3-5,10-11H2,1-2H3,(H2,23,29)(H,24,27)(H,25,28)(H,26,30)(H2,31,32,33)
Standard InChI Key: WNWRSXVTZWXJTI-UHFFFAOYSA-N
Associated Targets(Human)
T-cell protein-tyrosine phosphatase 1317 Activities
Protein-tyrosine phosphatase 1B 8528 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: 506.44 | Molecular Weight (Monoisotopic): 506.1742 | AlogP: 0.24 | #Rotatable Bonds: 13 |
| Polar Surface Area: 187.92 | Molecular Species: ACID | HBA: 5 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.49 | CX Basic pKa: | CX LogP: -1.32 | CX LogD: -4.08 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.16 | Np Likeness Score: -0.22 |
References
| 1. (2015) Inhibitors of protein tyrosine phosphatases, |
Source
Source(1):