ROSUVASTATIN CALCIUM
ID: ALA5308026
Chembl Id: CHEMBL5308026
Max Phase: Preclinical
Molecular Formula: C22H28FN3O6S
Molecular Weight: 481.55
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O
Standard InChI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)
Standard InChI Key: BPRHUIZQVSMCRT-UHFFFAOYSA-N
Alternative Forms
Molecule Features
| Natural Product: Yes | 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 |
|---|
Calculated Properties
| Molecular Weight: 481.55 | Molecular Weight (Monoisotopic): 481.1683 | AlogP: 2.40 | #Rotatable Bonds: 10 |
| Polar Surface Area: 140.92 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.00 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: -1.24 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: -0.17 |
References
| 1. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL.. (2019) Mapping human microbiome drug metabolism by gut bacteria and their genes., 570 (7762): [PMID:31158845] [10.1038/s41586-019-1291-3] |
Source
Source(1):