ID: ALA4470163
Chembl Id: CHEMBL4470163
Cas Number: 7461-72-5
PubChem CID: 345839
Max Phase: Preclinical
Molecular Formula: C22H22O10
Molecular Weight: 446.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(OC(C)=O)c(-c2cc(OC(C)=O)c(OC)cc2OC(C)=O)cc1OC(C)=O
Standard InChI: InChI=1S/C22H22O10/c1-11(23)29-17-9-19(27-5)21(31-13(3)25)7-15(17)16-8-22(32-14(4)26)20(28-6)10-18(16)30-12(2)24/h7-10H,1-6H3
Standard InChI Key: QBGAHSSWDUWJMX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 446.41 | Molecular Weight (Monoisotopic): 446.1213 | AlogP: 3.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.66 | Molecular Species: NEUTRAL | HBA: 10 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: 0.31 |
| 1. Jiang M, Peng L, Yang K, Wang T, Yan X, Jiang T, Xu J, Qi J, Zhou H, Qian N, Zhou Q, Chen B, Xu X, Deng L, Yang C.. (2019) Development of Small-Molecules Targeting Receptor Activator of Nuclear Factor-κB Ligand (RANKL)-Receptor Activator of Nuclear Factor-κB (RANK) Protein-Protein Interaction by Structure-Based Virtual Screening and Hit Optimization., 62 (11): [PMID:31082234] [10.1021/acs.jmedchem.8b02027] |
Source(1):
