Monensin

ID: ALA4473646

PubChem CID: 12912916

Max Phase: Preclinical

Molecular Formula: C36H62O11

Molecular Weight: 670.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[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

Standard InChI:  InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24+,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1

Standard InChI Key:  GAOZTHIDHYLHMS-PKRWFFNFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4473646

   (2R,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

Molecule Features

Natural Product: Yes

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: 670.88

Molecular Weight (Monoisotopic): 670.4292

AlogP: 4.27

#Rotatable Bonds: 10

Polar Surface Area: 153.37

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.24

CX Basic pKa: ┄

CX LogP: 4.82

CX LogD: 1.81

Aromatic Rings: ┄

Heavy Atoms: 47

QED Weighted: 0.26

Np Likeness Score: 2.41

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