ID: ALA2286412
Chembl Id: CHEMBL2286412
PubChem CID: 76327315
Max Phase: Preclinical
Molecular Formula: C17H20F3NO2
Molecular Weight: 327.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)cc(C(=O)C2(NC(=O)C(F)(F)F)CCCCC2)c1
Standard InChI: InChI=1S/C17H20F3NO2/c1-11-8-12(2)10-13(9-11)14(22)16(6-4-3-5-7-16)21-15(23)17(18,19)20/h8-10H,3-7H2,1-2H3,(H,21,23)
Standard InChI Key: JFSJOICPVBZVOH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 327.35 | Molecular Weight (Monoisotopic): 327.1446 | AlogP: 3.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.16 | CX Basic pKa: ┄ | CX LogP: 4.61 | CX LogD: 4.25 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -0.57 |
| 1. Soin T, De Geyter E, Mosallanejad H, Iga M, Martín D, Ozaki S, Kitsuda S, Harada T, Miyagawa H, Stefanou D, Kotzia G, Efrose R, Labropoulou V, Geelen D, Iatrou K, Nakagawa Y, Janssen CR, Smagghe G, Swevers L.. (2010) Assessment of species specificity of moulting accelerating compounds in Lepidoptera: comparison of activity between Bombyx mori and Spodoptera littoralis by in vitro reporter and in vivo toxicity assays., 66 (5): [PMID:20069627] [10.1002/ps.1903] |
| 2. Soin T, Swevers L, Kotzia G, Iatrou K, Janssen CR, Rougé P, Harada T, Nakagawa Y, Smagghe G.. (2010) Comparison of the activity of non-steroidal ecdysone agonists between dipteran and lepidopteran insects, using cell-based EcR reporter assays., 66 (11): [PMID:20672340] [10.1002/ps.1998] |
Source(1):
