| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2006916
Max Phase: Preclinical
Molecular Formula: C22H31NO2
Molecular Weight: 341.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@H]1[C@H](C#N)CC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC21C
Standard InChI: InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17?,18?,19?,20-,21?,22?/m0/s1
Standard InChI Key: VSBHRRMYCDQLJF-AIFNVRKESA-N
Associated Targets(Human)
78 kDa glucose-regulated protein 3319 Activities
Molecule Features
| Natural Product: Yes | 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: 341.50 | Molecular Weight (Monoisotopic): 341.2355 | AlogP: 4.26 | #Rotatable Bonds: 1 |
| Polar Surface Area: 61.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: 2.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):