| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1784529
Max Phase: Preclinical
Molecular Formula: C22H32O
Molecular Weight: 312.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)cc2c1[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C2
Standard InChI: InChI=1S/C22H32O/c1-14-11-16(23)12-15-13-18-21(4)9-6-8-20(2,3)17(21)7-10-22(18,5)19(14)15/h11-12,17-18,23H,6-10,13H2,1-5H3/t17-,18+,21-,22+/m0/s1
Standard InChI Key: ZAZRBTKHYPRONZ-GKJHBJHPSA-N
Associated Targets(Human)
Phosphatidylinositol-3,4,5-trisphosphate 5-phosphatase 1 17 Activities
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: 312.50 | Molecular Weight (Monoisotopic): 312.2453 | AlogP: 5.76 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.39 | CX Basic pKa: | CX LogP: 6.38 | CX LogD: 6.38 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: 2.68 |
References
| 1. Li D, Carr G, Zhang Y, Williams DE, Amlani A, Bottriell H, Mui AL, Andersen RJ.. (2011) Turnagainolides A and B, cyclic depsipeptides produced in culture by a Bacillus sp.: isolation, structure elucidation, and synthesis., 74 (5): [PMID:21539394] [10.1021/np200033y] |
Source
Source(1):