| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2386199
Max Phase: Preclinical
Molecular Formula: C17H20O6
Molecular Weight: 320.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](OCCOc2ccc3ccccc3c2)OC[C@H]1O
Standard InChI: InChI=1S/C17H20O6/c18-14-10-23-17(16(20)15(14)19)22-8-7-21-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,14-20H,7-8,10H2/t14-,15+,16-,17-/m1/s1
Standard InChI Key: ITAUOTVTCKDCIY-YYIAUSFCSA-N
Associated Targets(Human)
HCC70 557 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: 320.34 | Molecular Weight (Monoisotopic): 320.1260 | AlogP: 0.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.25 | CX Basic pKa: | CX LogP: 0.97 | CX LogD: 0.97 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: 0.74 |
References
| 1. Holmqvist K, Persson A, Johnsson R, Löfgren J, Mani K, Ellervik U.. (2013) Synthesis and biology of oligoethylene glycol linked naphthoxylosides., 21 (11): [PMID:23602625] [10.1016/j.bmc.2013.02.062] |
Source
Source(1):