ID: ALA86493
Chembl Id: CHEMBL86493
PubChem CID: 14805973
Max Phase: Preclinical
Molecular Formula: C17H20O3
Molecular Weight: 272.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(CCc2ccccc2)cc(OC)c1OC
Standard InChI: InChI=1S/C17H20O3/c1-18-15-11-14(12-16(19-2)17(15)20-3)10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
Standard InChI Key: QXMSFINRFGLNMY-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: 272.34 | Molecular Weight (Monoisotopic): 272.1412 | AlogP: 3.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 27.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: 0.18 |
| 1. Cushman M, Nagarathnam D, Gopal D, Chakraborti AK, Lin CM, Hamel E.. (1991) Synthesis and evaluation of stilbene and dihydrostilbene derivatives as potential anticancer agents that inhibit tubulin polymerization., 34 (8): [PMID:1875350] [10.1021/jm00112a036] |
| 2. Mamidyala SK, Ramu S, Huang JX, Robertson AA, Cooper MA.. (2013) Efficient synthesis of anacardic acid analogues and their antibacterial activities., 23 (6): [PMID:23416004] [10.1016/j.bmcl.2013.01.074] |
| 3. (2018) Inhibitors of sox18 protein activity for treating angiogenesis- and/or lymphangiogenesis-related diseases, |
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