prop-2-ynyl (2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5S,7R,9S,10S,12R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,10,12-trimethyl-15-oxo-4,6,8-trioxadispiro[4.1.5(7).3(5)]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl]-5-methyl-tetrahydropyran-2-yl]butanoate

ID: ALA4548250

PubChem CID: 155554314

Max Phase: Preclinical

Molecular Formula: C45H70O11

Molecular Weight: 787.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCOC(=O)[C@H](CC)[C@H]1CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@]3(C=CC(=O)[C@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1

Standard InChI:  InChI=1S/C45H70O11/c1-12-24-51-41(49)32(13-2)34-17-16-26(5)39(53-34)30(9)37(47)29(8)38(48)33(14-3)40-27(6)25-28(7)44(54-40)21-18-35(46)45(56-44)23-22-42(11,55-45)36-19-20-43(50,15-4)31(10)52-36/h1,18,21,26-34,36-37,39-40,47,50H,13-17,19-20,22-25H2,2-11H3/t26-,27-,28+,29-,30-,31-,32+,33-,34+,36+,37+,39+,40-,42-,43+,44-,45-/m0/s1

Standard InChI Key:  SOAIKJAJNKSXEO-PNLLBAHPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4548250

   ---

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: 787.04

Molecular Weight (Monoisotopic): 786.4918

AlogP: 6.49

#Rotatable Bonds: 13

Polar Surface Area: 147.05

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.75

CX Basic pKa: ┄

CX LogP: 8.65

CX LogD: 8.65

Aromatic Rings: ┄

Heavy Atoms: 56

QED Weighted: 0.16

Np Likeness Score: 1.81

References

1. Antoszczak M, Steverding D, Sulik M, Janczak J, Huczyński A..  (2019)  Anti-trypanosomal activity of doubly modified salinomycin derivatives.,  173  [PMID:30986574] [10.1016/j.ejmech.2019.03.061]

2. Sulik M, Stępień K, Stefańska J, Huczyński A, Antoszczak M..  (2020)  Antibacterial activity of singly and doubly modified salinomycin derivatives.,  30  (9): [PMID:32147358] [10.1016/j.bmcl.2020.127062]

Source

Source(1):

• Scientific Literature