Fluvastatin sodium

ID: ALA4550089

Chembl Id: CHEMBL4550089

PubChem CID: 155550862

Max Phase: Preclinical

Molecular Formula: C22H21FNNaO4

Molecular Weight: 383.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]

Standard InChI:  InChI=1S/C22H22FNO4.Na/c1-24-19-5-3-2-4-18(19)22(14-6-8-15(23)9-7-14)20(24)11-10-16(25)12-17(26)13-21(27)28;/h2-11,16-17,25-26H,12-13H2,1H3,(H,27,28);/q;+1/p-1/b11-10+;/t16-,17-;/m1./s1

Standard InChI Key:  VDLUZYPLFUYPMG-MASZFTOSSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 383.42

Molecular Weight (Monoisotopic): 383.1533

AlogP: 3.58

#Rotatable Bonds: 7

Polar Surface Area: 82.69

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.54

CX Basic pKa: ┄

CX LogP: 3.05

CX LogD: 0.28

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: 0.23

References

1. Stevens M, Abdeen S, Salim N, Ray AM, Washburn A, Chitre S, Sivinski J, Park Y, Hoang QQ, Chapman E, Johnson SM..  (2019)  HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules.,  29  (9): [PMID:30852084] [10.1016/j.bmcl.2019.02.028]

Source

Source(1):

• Scientific Literature