| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA323093
Max Phase: Preclinical
Molecular Formula: C17H17NO6
Molecular Weight: 331.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
Standard InChI: InChI=1S/C17H17NO6/c19-9-3-1-8(2-4-9)7-10(17(22)23)18-15(20)13-11-5-6-12(24-11)14(13)16(18)21/h1-4,10-14,19H,5-7H2,(H,22,23)/t10-,11-,12+,13-,14+/m1/s1
Standard InChI Key: OICQNCXLWKPHIR-RGDJUOJXSA-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 331.32 | Molecular Weight (Monoisotopic): 331.1056 | AlogP: 0.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.14 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.47 | CX Basic pKa: | CX LogP: 0.84 | CX LogD: -2.54 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: 0.25 |
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):