| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266489
Max Phase: Preclinical
Molecular Formula: C27H45NO6P2
Molecular Weight: 541.61
Associated Items:
Representations
Canonical SMILES: CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc2ccccc12)P(=O)(OC(C)C)OC(C)C
Standard InChI: InChI=1S/C27H45NO6P2/c1-18(2)31-35(29,32-19(3)4)26(36(30,33-20(5)6)34-21(7)8)17-22-16-25(27(9,10)11)28-24-15-13-12-14-23(22)24/h12-16,18-21,26H,17H2,1-11H3
Standard InChI Key: BKDKIYUOZIPQIZ-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: 541.61 | Molecular Weight (Monoisotopic): 541.2722 | AlogP: 8.49 | #Rotatable Bonds: 12 |
| 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: 4.57 | CX LogP: 6.94 | CX LogD: 6.94 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -0.43 |
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):