| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267256
Max Phase: Preclinical
Molecular Formula: C27H50FNO6P2
Molecular Weight: 565.64
Associated Items:
Representations
Canonical SMILES: CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)CF)c1)P(=O)(OC(C)C)OC(C)C
Standard InChI: InChI=1S/C27H50FNO6P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)16-22-14-23(26(9,10)11)29-24(15-22)27(12,13)17-28/h14-15,18-21,25H,16-17H2,1-13H3
Standard InChI Key: XWOAPZNBPKSOIL-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: 565.64 | Molecular Weight (Monoisotopic): 565.3097 | AlogP: 8.58 | #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: 4.99 | CX LogP: 7.15 | CX LogD: 7.14 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.21 | Np Likeness Score: -0.29 |
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):