| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645904
Max Phase: Preclinical
Molecular Formula: C19H16F7N3O2S
Molecular Weight: 483.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1c(NC(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2
Standard InChI: InChI=1S/C19H16F7N3O2S/c20-11-7-3-1-5-9(11)15(31)28-17(18(21,22)23,19(24,25)26)29-16-13(14(27)30)10-6-2-4-8-12(10)32-16/h1,3,5,7,29H,2,4,6,8H2,(H2,27,30)(H,28,31)
Standard InChI Key: OXIFEYAHAHIJSD-UHFFFAOYSA-N
Associated Targets(Human)
Exportin-1 375 Activities
Associated Targets(non-human)
Exportin-1 12 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 483.41 | Molecular Weight (Monoisotopic): 483.0851 | AlogP: 4.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.22 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.66 | CX Basic pKa: | CX LogP: 5.97 | CX LogD: 4.68 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.73 |
References
| 1. Shaikhqasem A, Dickmanns A, Neumann P, Ficner R.. (2020) Characterization of Inhibition Reveals Distinctive Properties for Human and Saccharomyces cerevisiae CRM1., 63 (14): [PMID:32585100] [10.1021/acs.jmedchem.0c00143] |
Source
Source(1):