| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4217152
Max Phase: Preclinical
Molecular Formula: C25H25ClO5
Molecular Weight: 440.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)CCc1c(-c2ccccc2Cl)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3
Standard InChI: InChI=1S/C25H25ClO5/c1-24(2,29)11-9-16-22(28)20-19(30-23(16)14-7-5-6-8-17(14)26)13-18-15(21(20)27)10-12-25(3,4)31-18/h5-8,10,12-13,27,29H,9,11H2,1-4H3
Standard InChI Key: NCJUGFOKIUWJDS-UHFFFAOYSA-N
Associated Targets(non-human)
MC3T3-E1 421 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: 440.92 | Molecular Weight (Monoisotopic): 440.1391 | AlogP: 5.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.25 | CX Basic pKa: | CX LogP: 5.36 | CX LogD: 4.98 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: 1.93 |
References
| 1. Lin B, Huang JF, Liu XW, Ma XT, Liu XL, Lu Y, Zhou Y, Guo FM, Feng TT.. (2017) Rapid, microwave-accelerated synthesis and anti-osteoporosis activities evaluation of Morusin scaffolds and Morusignin L scaffolds., 27 (11): [PMID:28427808] [10.1016/j.bmcl.2017.04.018] |
Source
Source(1):