| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276593
Max Phase: Preclinical
Molecular Formula: C33H50O10
Molecular Weight: 606.75
Associated Items:
Representations
Canonical SMILES: C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC
Standard InChI: InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-/t18-,19+,20-,21-,23+,26-,27+,29+/m0/s1
Standard InChI Key: VAIBGAONSFVVKI-WSIXPUKHSA-N
Associated Targets(Human)
Serine/threonine-protein phosphatase 5 22 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: 606.75 | Molecular Weight (Monoisotopic): 606.3404 | AlogP: 3.95 | #Rotatable Bonds: 20 |
| Polar Surface Area: 164.50 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.85 | CX Basic pKa: | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 0 | Heavy Atoms: 43 | QED Weighted: 0.08 | Np Likeness Score: 1.93 |
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):