sodium (2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,10,12-trimethyl-15-(oxazole-5-carbonyloxy)-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: ALA4550418

PubChem CID: 72736270

Max Phase: Preclinical

Molecular Formula: C46H70NNaO13

Molecular Weight: 846.07

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](OC(=O)c3cnco3)[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/C46H71NO13.Na/c1-11-31(41(50)51)33-15-14-25(4)39(56-33)29(8)37(48)28(7)38(49)32(12-2)40-26(5)22-27(6)45(58-40)19-17-36(57-42(52)34-23-47-24-54-34)46(60-45)21-20-43(10,59-46)35-16-18-44(53,13-3)30(9)55-35;/h17,19,23-33,35-37,39-40,48,53H,11-16,18,20-22H2,1-10H3,(H,50,51);/q;+1/p-1/t25-,26-,27+,28-,29-,30-,31+,32-,33+,35+,36+,37+,39+,40-,43-,44+,45-,46-;/m0./s1

Standard InChI Key:  JNHREFKCZXYICF-YLBUDHCYSA-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: 846.07

Molecular Weight (Monoisotopic): 845.4925

AlogP: 7.04

#Rotatable Bonds: 14

Polar Surface Area: 193.31

Molecular Species: ACID

HBA: 13

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.45

CX Basic pKa: ┄

CX LogP: 7.87

CX LogD: 5.02

Aromatic Rings: 1

Heavy Atoms: 60

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