| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Okadaic acid
ID: ALA5268133
Chembl Id: CHEMBL5268133
Max Phase: Preclinical
Molecular Formula: C44H68O13
Molecular Weight: 805.02
Associated Items:
Names and Identifiers
Canonical SMILES: C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@H](C)[C@@H]4CC(C)=C[C@@]5(OC(C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
Standard InChI: InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27+,28-,30-,31?,32-,33+,34-,35+,36+,37-,38-,39+,41+,42-,43+,44+/m0/s1
Standard InChI Key: QNDVLZJODHBUFM-MBHLHSRSSA-N
Alternative Forms
Associated Targets(Human)
PPP5C Tbio Serine/threonine-protein phosphatase 5 (22 Activities)
PPP6C Tbio Serine/threonine-protein phosphatase 6 catalytic subunit (5 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: | 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 |
|---|
Calculated Properties
| Molecular Weight: 805.02 | Molecular Weight (Monoisotopic): 804.4660 | AlogP: 5.21 | #Rotatable Bonds: 10 |
| Polar Surface Area: 182.83 | Molecular Species: ACID | HBA: 12 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.76 | CX Basic pKa: ┄ | CX LogP: 5.13 | CX LogD: 1.86 |
| Aromatic Rings: ┄ | Heavy Atoms: 57 | QED Weighted: 0.18 | Np Likeness Score: 1.82 |
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):