sodium (2R,3R,4S)-4-((2S,5R,7S,8R,9S)-2-((2S,2'R,3'S,5R,5'R)-2-ethyl-5'-((2S,3S,5R,6R)-6-((4-fluorophenylcarbamoyloxy)methyl)-6-hydroxy-3,5-dimethyltetrahydro-2H-pyran-2-yl)-3'-methyloctahydro-2,2'-bifuran-5-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoate

ID: ALA4483578

Chembl Id: CHEMBL4483578

PubChem CID: 155540548

Max Phase: Preclinical

Molecular Formula: C43H65FNNaO12

Molecular Weight: 807.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(COC(=O)Nc4ccc(F)cc4)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)C(=O)[O-])O3)O2)O1.[Na+]

Standard InChI:  InChI=1S/C43H66FNO12.Na/c1-10-41(16-15-33(54-41)40(8)17-18-42(57-40)21-31(46)26(5)36(55-42)27(6)35(51-9)28(7)38(47)48)37-24(3)20-32(53-37)34-23(2)19-25(4)43(50,56-34)22-52-39(49)45-30-13-11-29(44)12-14-30;/h11-14,23-28,31-37,46,50H,10,15-22H2,1-9H3,(H,45,49)(H,47,48);/q;+1/p-1/t23-,24-,25+,26+,27-,28+,31-,32+,33+,34-,35+,36-,37+,40-,41-,42+,43-;/m0./s1

Standard InChI Key:  QAOPCCARSAONCV-BIZWVYHWSA-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: 807.99

Molecular Weight (Monoisotopic): 807.4569

AlogP: 6.67

#Rotatable Bonds: 12

Polar Surface Area: 171.47

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.24

CX Basic pKa: ┄

CX LogP: 7.31

CX LogD: 4.30

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.18

Np Likeness Score: 1.57

References

1. Antoszczak M, Steverding D, Huczyński A..  (2019)  Anti-parasitic activity of polyether ionophores.,  166  [PMID:30684869] [10.1016/j.ejmech.2019.01.035]

Source

Source(1):

• Scientific Literature