ID: ALA1814289
Chembl Id: CHEMBL1814289
PubChem CID: 53392954
Max Phase: Preclinical
Molecular Formula: C19H21BrO2
Molecular Weight: 361.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCc1ccc(O)c(-c2ccc(OC)c(CC(C)Br)c2)c1
Standard InChI: InChI=1S/C19H21BrO2/c1-4-5-14-6-8-18(21)17(11-14)15-7-9-19(22-3)16(12-15)10-13(2)20/h4,6-9,11-13,21H,1,5,10H2,2-3H3
Standard InChI Key: RUVFYCSQNLFKOK-UHFFFAOYSA-N
| 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: 361.28 | Molecular Weight (Monoisotopic): 360.0725 | AlogP: 5.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.23 | CX Basic pKa: ┄ | CX LogP: 5.74 | CX LogD: 5.73 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: 0.73 |
| 1. Taferner B, Schuehly W, Huefner A, Baburin I, Wiesner K, Ecker GF, Hering S.. (2011) Modulation of GABAA-receptors by honokiol and derivatives: subtype selectivity and structure-activity relationship., 54 (15): [PMID:21699169] [10.1021/jm200186n] |
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