sodium (2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5R,7S,9S,10S,12R,15R)-15-benzyloxy-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: ALA4476675

PubChem CID: 155538545

Max Phase: Preclinical

Molecular Formula: C49H75NaO11

Molecular Weight: 841.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@@]2(C=C[C@@H](OCc3ccccc3)[C@@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]

Standard InChI:  InChI=1S/C49H76O11.Na/c1-11-36(45(52)53)38-20-19-29(4)43(57-38)33(8)41(50)32(7)42(51)37(12-2)44-30(5)27-31(6)48(58-44)24-22-40(55-28-35-17-15-14-16-18-35)49(60-48)26-25-46(10,59-49)39-21-23-47(54,13-3)34(9)56-39;/h14-18,22,24,29-34,36-41,43-44,50,54H,11-13,19-21,23,25-28H2,1-10H3,(H,52,53);/q;+1/p-1/t29-,30-,31+,32-,33-,34-,36+,37-,38+,39+,40+,41+,43+,44-,46-,47+,48+,49+;/m0./s1

Standard InChI Key:  OYNBOVGZHXDUQN-OYUZBSITSA-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: 841.14

Molecular Weight (Monoisotopic): 840.5388

AlogP: 8.41

#Rotatable Bonds: 15

Polar Surface Area: 150.21

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.45

CX Basic pKa: ┄

CX LogP: 9.88

CX LogD: 7.03

Aromatic Rings: 1

Heavy Atoms: 60

QED Weighted: 0.15

Np Likeness Score: 1.83

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