ID: ALA66917
Chembl Id: CHEMBL66917
PubChem CID: 11149587
Max Phase: Preclinical
Molecular Formula: C16H18O3
Molecular Weight: 258.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CCc2cc(O)cc(OC)c2)cc1
Standard InChI: InChI=1S/C16H18O3/c1-18-15-7-5-12(6-8-15)3-4-13-9-14(17)11-16(10-13)19-2/h5-11,17H,3-4H2,1-2H3
Standard InChI Key: NYZHQAYWJXMHMF-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 258.32 | Molecular Weight (Monoisotopic): 258.1256 | AlogP: 3.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.58 | CX Basic pKa: ┄ | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: 0.44 |
| 1. del Olmo E, Armas MG, López-Pérez JL, Muñoz V, Deharo E, San Feliciano A.. (2001) Leishmanicidal activity of some stilbenoids and related heterocyclic compounds., 11 (16): [PMID:11514152] [10.1016/s0960-894x(01)00387-0] |
| 2. del Olmo E, Armas MG, López-Pérez JL, Ruiz G, Vargas F, Giménez A, Deharo E, San Feliciano A.. (2001) Anti-Trypanosoma activity of some natural stilbenoids and synthetic related heterocyclic compounds., 11 (20): [PMID:11591517] [10.1016/s0960-894x(01)00562-5] |
| 3. Reyes-Ramírez A, Leyte-Lugo M, Figueroa M, Serrano-Alba T, González-Andrade M, Mata R.. (2011) Synthesis, biological evaluation, and docking studies of gigantol analogs as calmodulin inhibitors., 46 (7): [PMID:21514702] [10.1016/j.ejmech.2011.03.057] |
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