| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2386201
Max Phase: Preclinical
Molecular Formula: C21H28O8
Molecular Weight: 408.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](OCCOCCOCCOc2ccc3ccccc3c2)OC[C@H]1O
Standard InChI: InChI=1S/C21H28O8/c22-18-14-29-21(20(24)19(18)23)28-12-10-26-8-7-25-9-11-27-17-6-5-15-3-1-2-4-16(15)13-17/h1-6,13,18-24H,7-12,14H2/t18-,19+,20-,21-/m1/s1
Standard InChI Key: MQXXSBBJZGJYSB-PLACYPQZSA-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: 408.45 | Molecular Weight (Monoisotopic): 408.1784 | AlogP: 0.71 | #Rotatable Bonds: 11 |
| Polar Surface Area: 106.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.25 | CX Basic pKa: | CX LogP: 0.88 | CX LogD: 0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: 0.49 |
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):