| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4077955
Max Phase: Preclinical
Molecular Formula: C15H22O2
Molecular Weight: 234.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=C/C(C)C)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
Standard InChI: InChI=1S/C15H22O2/c1-5-13(10-11(2)3)7-8-14-12(4)6-9-15(16)17-14/h6-12,14H,5H2,1-4H3/b8-7+,13-10-/t12-,14-/m0/s1
Standard InChI Key: RQPJQCDQJMUGMM-KGXPSCQHSA-N
Associated Targets(Human)
Exportin-1 375 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: 234.34 | Molecular Weight (Monoisotopic): 234.1620 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: 2.18 |
References
| 1. Jackson PA, Widen JC, Harki DA, Brummond KM.. (2017) Covalent Modifiers: A Chemical Perspective on the Reactivity of α,β-Unsaturated Carbonyls with Thiols via Hetero-Michael Addition Reactions., 60 (3): [PMID:27996267] [10.1021/acs.jmedchem.6b00788] |
Source
Source(1):