| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4873730
Max Phase: Preclinical
Molecular Formula: C26H31NO4
Molecular Weight: 421.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1OCC1CCCCC1)CN1CCc3cc4c(cc3C1C2)OCO4
Standard InChI: InChI=1S/C26H31NO4/c1-28-23-8-7-18-11-22-20-13-25-24(30-16-31-25)12-19(20)9-10-27(22)14-21(18)26(23)29-15-17-5-3-2-4-6-17/h7-8,12-13,17,22H,2-6,9-11,14-16H2,1H3
Standard InChI Key: VBSWHDUXMQIVTA-UHFFFAOYSA-N
Associated Targets(Human)
Sterol regulatory element-binding protein 1 57 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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 |
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Properties
| Molecular Weight: 421.54 | Molecular Weight (Monoisotopic): 421.2253 | AlogP: 5.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.27 | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: 0.69 |
References
| 1. Ge H, Zhang W, Yuan K, Xue H, Cheng H, Chen W, Xie Y, Zhang J, Xu X, Yang P.. (2021) Design, synthesis, and biological evaluation of novel tetrahydroprotoberberine derivatives to reduce SREBPs expression for the treatment of hyperlipidemia., 221 [PMID:33984804] [10.1016/j.ejmech.2021.113522] |
Source
Source(1):