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-hydroxy-3,5-dimethyl-6-((p-tolylcarbamoyloxy)methyl)tetrahydro-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: ALA4574540

Chembl Id: CHEMBL4574540

PubChem CID: 155563963

Max Phase: Preclinical

Molecular Formula: C44H68NNaO12

Molecular Weight: 804.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(COC(=O)Nc4ccc(C)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/C44H69NO12.Na/c1-11-42(17-16-34(54-42)41(9)18-19-43(57-41)22-32(46)28(6)37(55-43)29(7)36(51-10)30(8)39(47)48)38-26(4)21-33(53-38)35-25(3)20-27(5)44(50,56-35)23-52-40(49)45-31-14-12-24(2)13-15-31;/h12-15,25-30,32-38,46,50H,11,16-23H2,1-10H3,(H,45,49)(H,47,48);/q;+1/p-1/t25-,26-,27+,28+,29-,30+,32-,33+,34+,35-,36+,37-,38+,41-,42-,43+,44-;/m0./s1

Standard InChI Key:  MEUOFSODISONSH-KELHGSIQSA-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: 804.03

Molecular Weight (Monoisotopic): 803.4820

AlogP: 6.84

#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: 7.68

CX LogD: 4.67

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.17

Np Likeness Score: 1.66

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