| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2386202
Max Phase: Preclinical
Molecular Formula: C16H18O6
Molecular Weight: 306.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc2cc(CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2c1
Standard InChI: InChI=1S/C16H18O6/c17-12-4-3-10-5-9(1-2-11(10)6-12)7-21-16-15(20)14(19)13(18)8-22-16/h1-6,13-20H,7-8H2/t13-,14+,15-,16-/m1/s1
Standard InChI Key: XEDPXRGQUVRKPF-QKPAOTATSA-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: 306.31 | Molecular Weight (Monoisotopic): 306.1103 | AlogP: 0.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.78 | CX Basic pKa: | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: 1.43 |
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):