| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266129
Max Phase: Preclinical
Molecular Formula: C29H53NO6P2
Molecular Weight: 573.69
Associated Items:
Representations
Canonical SMILES: CC(C)OP(=O)(OC(C)C)C(Cc1cc(C2CCCCC2)nc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
Standard InChI: InChI=1S/C29H53NO6P2/c1-20(2)33-37(31,34-21(3)4)28(38(32,35-22(5)6)36-23(7)8)19-24-17-26(25-15-13-12-14-16-25)30-27(18-24)29(9,10)11/h17-18,20-23,25,28H,12-16,19H2,1-11H3
Standard InChI Key: BOAUYYANDYPVOX-UHFFFAOYSA-N
Associated Targets(Human)
HMGCR Tclin 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: 573.69 | Molecular Weight (Monoisotopic): 573.3348 | AlogP: 9.38 | #Rotatable Bonds: 13 |
| 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: 7.73 | CX LogD: 7.72 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.22 | Np Likeness Score: -0.33 |
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):