| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270968
Max Phase: Preclinical
Molecular Formula: C13H20N2O4
Molecular Weight: 268.31
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)C2C(C(=O)O)[C@@H]3CC[C@@H]2O3)CC1
Standard InChI: InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9-,10?,11?/m0/s1
Standard InChI Key: JUQMLSGOTNKJKI-SAAXCQNUSA-N
Associated Targets(Human)
Serine/threonine protein phosphatase 2A, catalytic subunit, alpha isoform 25 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 268.31 | Molecular Weight (Monoisotopic): 268.1423 | AlogP: -0.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.08 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.00 | CX Basic pKa: 6.93 | CX LogP: -3.26 | CX LogD: -3.70 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -0.09 |
References
| 1. Zhang Q, Fan Z, Zhang L, You Q, Wang L.. (2021) Strategies for Targeting Serine/Threonine Protein Phosphatases with Small Molecules in Cancer., 64 (13.0): [PMID:34156850] [10.1021/acs.jmedchem.1c00631] |
Source
Source(1):