| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4216448
Max Phase: Preclinical
Molecular Formula: C25H25BrO5
Molecular Weight: 485.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)CCc1c(-c2ccccc2Br)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3
Standard InChI: InChI=1S/C25H25BrO5/c1-24(2,29)11-9-16-21(28)20-18(27)13-19-15(10-12-25(3,4)31-19)23(20)30-22(16)14-7-5-6-8-17(14)26/h5-8,10,12-13,27,29H,9,11H2,1-4H3
Standard InChI Key: SRSGKSLILRSERN-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: 485.37 | Molecular Weight (Monoisotopic): 484.0885 | AlogP: 5.82 | #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: 7.57 | CX Basic pKa: | CX LogP: 5.53 | CX LogD: 5.31 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: 2.07 |
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):