sodium (2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5S,7R,9S,10S,12R,15R)-15-(ethylcarbamoyloxy)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,10,12-trimethyl-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: ALA4555673

PubChem CID: 72736778

Max Phase: Preclinical

Molecular Formula: C45H74NNaO12

Molecular Weight: 822.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNC(=O)O[C@@H]1C=C[C@]2(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]3O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]3C)[C@@H](C)C[C@H]2C)O[C@@]12CC[C@@](C)([C@H]1CC[C@](O)(CC)[C@H](C)O1)O2.[Na+]

Standard InChI:  InChI=1S/C45H75NO12.Na/c1-12-31(40(49)50)33-17-16-25(5)38(54-33)29(9)36(47)28(8)37(48)32(13-2)39-26(6)24-27(7)44(56-39)21-19-35(55-41(51)46-15-4)45(58-44)23-22-42(11,57-45)34-18-20-43(52,14-3)30(10)53-34;/h19,21,25-36,38-39,47,52H,12-18,20,22-24H2,1-11H3,(H,46,51)(H,49,50);/q;+1/p-1/t25-,26-,27+,28-,29-,30-,31+,32-,33+,34+,35+,36+,38+,39-,42-,43+,44-,45-;/m0./s1

Standard InChI Key:  DPPMOUUTSVNWCC-LLIYCZORSA-M

Molfile:  

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M  CHG  2   1   1  39  -1
M  END

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: 822.09

Molecular Weight (Monoisotopic): 821.5289

AlogP: 6.94

#Rotatable Bonds: 14

Polar Surface Area: 179.31

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.45

CX Basic pKa: ┄

CX LogP: 8.20

CX LogD: 5.35

Aromatic Rings: ┄

Heavy Atoms: 58

QED Weighted: 0.13

Np Likeness Score: 1.89

References

1. Antoszczak M..  (2019)  A comprehensive review of salinomycin derivatives as potent anticancer and anti-CSCs agents.,  166  [PMID:30684870] [10.1016/j.ejmech.2019.01.034]

Source

Source(1):

• Scientific Literature