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-((phenethylcarbamoyloxy)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: ALA4518660

Chembl Id: CHEMBL4518660

PubChem CID: 155541519

Max Phase: Preclinical

Molecular Formula: C45H70NNaO12

Molecular Weight: 818.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(COC(=O)NCCc4ccccc4)[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/C45H71NO12.Na/c1-10-43(18-16-35(55-43)42(8)19-20-44(58-42)24-33(47)29(5)38(56-44)30(6)37(52-9)31(7)40(48)49)39-27(3)23-34(54-39)36-26(2)22-28(4)45(51,57-36)25-53-41(50)46-21-17-32-14-12-11-13-15-32;/h11-15,26-31,33-39,47,51H,10,16-25H2,1-9H3,(H,46,50)(H,48,49);/q;+1/p-1/t26-,27-,28+,29+,30-,31+,33-,34+,35+,36-,37+,38-,39+,42-,43-,44+,45-;/m0./s1

Standard InChI Key:  UQCKANIJADIGDV-YOCYRTTGSA-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: 818.06

Molecular Weight (Monoisotopic): 817.4976

AlogP: 6.25

#Rotatable Bonds: 14

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: 7.16

CX LogD: 4.15

Aromatic Rings: 1

Heavy Atoms: 58

QED Weighted: 0.17

Np Likeness Score: 1.75

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