| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA101983
Max Phase: Preclinical
Molecular Formula: C14H19NO5
Molecular Weight: 281.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
Standard InChI: InChI=1S/C14H19NO5/c1-6(2)5-7(14(18)19)15-12(16)10-8-3-4-9(20-8)11(10)13(15)17/h6-11H,3-5H2,1-2H3,(H,18,19)/t7-,8-,9+,10-,11+/m0/s1
Standard InChI Key: CZELEMCWPLFMJD-QUARPLMYSA-N
Associated Targets(Human)
Protein phosphatase 2C beta 71 Activities
Associated Targets(non-human)
Serine-threonine protein phosphatase 2A regulatory subunit 96 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: 281.31 | Molecular Weight (Monoisotopic): 281.1263 | AlogP: 0.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.91 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.74 | CX Basic pKa: | CX LogP: 0.74 | CX LogD: -2.55 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: 0.14 |
References
| 1. McCluskey A, Walkom C, Bowyer MC, Ackland SP, Gardiner E, Sakoff JA.. (2001) Cantharimides: a new class of modified cantharidin analogues inhibiting protein phosphatases 1 and 2A., 11 (22): [PMID:11677131] [10.1016/s0960-894x(01)00594-7] |
Source
Source(1):