| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3814342
Max Phase: Preclinical
Molecular Formula: C32H50O9
Molecular Weight: 578.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C(C(C)C)[C@@H]3CCO[C@@H]31)[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C
Standard InChI: InChI=1S/C32H50O9/c1-15(2)22-19-10-11-37-29(19)32(6)12-20-17(13-36-7)8-9-18(20)16(3)24(33)28(23(22)32)40-30-26(35)25(34)27-21(39-30)14-38-31(4,5)41-27/h12,15-19,21,24-30,33-35H,8-11,13-14H2,1-7H3/b20-12-/t16-,17-,18+,19+,21-,24-,25-,26-,27-,28-,29+,30-,32-/m1/s1
Standard InChI Key: VVWLHUXTBJWIOB-YGTMNZBKSA-N
Associated Targets(Human)
SFN Tbio 14-3-3 protein sigma (29 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: 578.74 | Molecular Weight (Monoisotopic): 578.3455 | AlogP: 2.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.26 | CX Basic pKa: | CX LogP: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.42 | Np Likeness Score: 1.92 |
References
| 1. Watanabe N, Osada H.. (2016) Small molecules that target phosphorylation dependent protein-protein interaction., 24 (15): [PMID:27017542] [10.1016/j.bmc.2016.03.023] |
Source
Source(1):