| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2018521
Max Phase: Preclinical
Molecular Formula: C23H20Br2O3
Molecular Weight: 504.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#C[C@@H](OC(=O)[C@@H]1[C@H](C=C(Br)Br)C1(C)C)c1cccc(Oc2ccccc2)c1
Standard InChI: InChI=1S/C23H20Br2O3/c1-4-19(28-22(26)21-18(14-20(24)25)23(21,2)3)15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h1,5-14,18-19,21H,2-3H3/t18-,19+,21-/m0/s1
Standard InChI Key: AWSQKROYXDTNFR-ZVDOUQERSA-N
Associated Targets(non-human)
Cortical neurone 598 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: 504.22 | Molecular Weight (Monoisotopic): 501.9779 | AlogP: 6.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.28 | CX LogD: 6.28 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: 0.57 |
References
| 1. Matsuya Y, Ihara D, Fukuchi M, Honma D, Itoh K, Tabuchi A, Nemoto H, Tsuda M.. (2012) Synthesis and biological evaluation of pyrethroid insecticide-derivatives as a chemical inducer for Bdnf mRNA expression in neurons., 20 (8): [PMID:22429507] [10.1016/j.bmc.2012.02.048] |
Source
Source(1):