| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275570
Max Phase: Preclinical
Molecular Formula: C30H57NO6P2
Molecular Weight: 589.74
Associated Items:
Representations
Canonical SMILES: CCCCC(CC)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)n1
Standard InChI: InChI=1S/C30H57NO6P2/c1-14-16-17-26(15-2)27-18-25(19-28(31-27)30(11,12)13)20-29(38(32,34-21(3)4)35-22(5)6)39(33,36-23(7)8)37-24(9)10/h18-19,21-24,26,29H,14-17,20H2,1-13H3
Standard InChI Key: KTYYMUJLVLBTCG-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: 589.74 | Molecular Weight (Monoisotopic): 589.3661 | AlogP: 10.02 | #Rotatable Bonds: 17 |
| 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: 5.53 | CX LogP: 8.62 | CX LogD: 8.61 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.17 | Np Likeness Score: -0.09 |
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):