| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA153320
Max Phase: Preclinical
Molecular Formula: C18H20O6
Molecular Weight: 332.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCCCc1cc(O)c2c(c1)[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2
Standard InChI: InChI=1S/C18H20O6/c19-5-1-2-10-6-12-13(9-20)17(24-18(12)16(23)7-10)11-3-4-14(21)15(22)8-11/h3-4,6-8,13,17,19-23H,1-2,5,9H2/t13-,17+/m1/s1
Standard InChI Key: MMWDINBTQPXVFL-DYVFJYSZSA-N
Associated Targets(Human)
Panel (Carcinoma cell lines) 272 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: 332.35 | Molecular Weight (Monoisotopic): 332.1260 | AlogP: 1.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.14 | CX Basic pKa: | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: 2.01 |
References
| 1. Pieters L, Van Dyck S, Gao M, Bai R, Hamel E, Vlietinck A, Lemière G.. (1999) Synthesis and biological evaluation of dihydrobenzofuran lignans and related compounds as potential antitumor agents that inhibit tubulin polymerization., 42 (26): [PMID:10639289] [10.1021/jm990251m] |
Source
Source(1):