| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280701
Max Phase: Preclinical
Molecular Formula: C39H63NO6P2
Molecular Weight: 703.88
Associated Items:
Representations
Canonical SMILES: CC(C)OP(=O)(OC(C)C)C(Cc1cc(C23CC4CC(CC(C4)C2)C3)nc(C23CC4CC(CC(C4)C2)C3)c1)P(=O)(OC(C)C)OC(C)C
Standard InChI: InChI=1S/C39H63NO6P2/c1-24(2)43-47(41,44-25(3)4)37(48(42,45-26(5)6)46-27(7)8)17-28-15-35(38-18-29-9-30(19-38)11-31(10-29)20-38)40-36(16-28)39-21-32-12-33(22-39)14-34(13-32)23-39/h15-16,24-27,29-34,37H,9-14,17-23H2,1-8H3
Standard InChI Key: JPOZVAIFLKWAOY-UHFFFAOYSA-N
Associated Targets(Human)
HMG-CoA reductase 2475 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 703.88 | Molecular Weight (Monoisotopic): 703.4131 | AlogP: 10.97 | #Rotatable Bonds: 14 |
| Polar Surface Area: 83.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.17 | CX LogP: 9.08 | CX LogD: 9.07 |
| Aromatic Rings: 1 | Heavy Atoms: 48 | QED Weighted: 0.18 | Np Likeness Score: -0.05 |
References
| 1. Kawamura K, Yoshioka H, Sato C, Yajima T, Furuyama Y, Kuramochi K, Ohgane K.. (2023) Fine-tuning of nitrogen-containing bisphosphonate esters that potently induce degradation of HMG-CoA reductase., 78 [PMID:36580745] [10.1016/j.bmc.2022.117145] |
Source
Source(1):