| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2386203
Max Phase: Preclinical
Molecular Formula: C17H20O7
Molecular Weight: 336.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc2cc(OCCO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2c1
Standard InChI: InChI=1S/C17H20O7/c18-12-3-1-11-8-13(4-2-10(11)7-12)22-5-6-23-17-16(21)15(20)14(19)9-24-17/h1-4,7-8,14-21H,5-6,9H2/t14-,15+,16-,17-/m1/s1
Standard InChI Key: WETRIOMTPFAQMT-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: 336.34 | Molecular Weight (Monoisotopic): 336.1209 | AlogP: 0.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.79 | CX Basic pKa: | CX LogP: 0.67 | CX LogD: 0.67 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: 1.06 |
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):