| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3220173
Max Phase: Preclinical
Molecular Formula: C26H36O7
Molecular Weight: 460.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(COC/C=C(\C)[C@@H]2C/C=C/[C@H](OC(C)=O)[C@](C)(O)CCCCC(=O)O2)cc1
Standard InChI: InChI=1S/C26H36O7/c1-19(15-17-31-18-21-11-13-22(30-4)14-12-21)23-8-7-9-24(32-20(2)27)26(3,29)16-6-5-10-25(28)33-23/h7,9,11-15,23-24,29H,5-6,8,10,16-18H2,1-4H3/b9-7+,19-15+/t23-,24-,26+/m0/s1
Standard InChI Key: OMGJVHZDGKDSIE-VSZAKUGESA-N
Associated Targets(Human)
SK-MEL-2 46422 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: 460.57 | Molecular Weight (Monoisotopic): 460.2461 | AlogP: 4.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: 1.69 |
References
| 1. Gundluru MK, Pourpak A, Cui X, Morris SW, Webb TR.. (2011) Design, synthesis and initial biological evaluation of a novel pladienolide analog scaffold., 2 (9): [PMID:21927710] [10.1039/c1md00040c] |
Source
Source(1):