| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271654
Max Phase: Preclinical
Molecular Formula: C23H43NO6P2
Molecular Weight: 491.55
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OCC)OCC
Standard InChI: InChI=1S/C23H43NO6P2/c1-11-27-31(25,28-12-2)21(32(26,29-13-3)30-14-4)17-18-15-19(22(5,6)7)24-20(16-18)23(8,9)10/h15-16,21H,11-14,17H2,1-10H3
Standard InChI Key: AQZPSZIQWYIWSO-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: 491.55 | Molecular Weight (Monoisotopic): 491.2566 | AlogP: 7.08 | #Rotatable Bonds: 12 |
| Polar Surface Area: 83.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.43 | CX LogP: 5.89 | CX LogD: 5.88 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -0.20 |
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):