(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]-15-hydroxy-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]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-17-yl)butanamide

ID: ALA2207533

PubChem CID: 71457839

Max Phase: Preclinical

Molecular Formula: C56H89NO15

Molecular Weight: 1016.32

Molecule Type: Small molecule

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)Nc2ccc3c(c2)OCCOCCOCCOCCO3)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C

Standard InChI:  InChI=1S/C56H89NO15/c1-11-41(52(61)57-40-15-17-44-45(33-40)67-31-29-65-27-25-63-24-26-64-28-30-66-44)43-16-14-34(4)50(69-43)38(8)48(59)37(7)49(60)42(12-2)51-35(5)32-36(6)55(70-51)21-18-46(58)56(72-55)23-22-53(10,71-56)47-19-20-54(62,13-3)39(9)68-47/h15,17-18,21,33-39,41-43,46-48,50-51,58-59,62H,11-14,16,19-20,22-32H2,1-10H3,(H,57,61)/t34-,35-,36+,37-,38-,39-,41+,42-,43+,46+,47+,48+,50+,51-,53-,54+,55-,56-/m0/s1

Standard InChI Key:  CURYHGMNQOCPJZ-UNMBMHTPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2207533

   (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]-N-(2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1016.32

Molecular Weight (Monoisotopic): 1015.6232

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Huczyński A, Janczak J, Antoszczak M, Wietrzyk J, Maj E, Brzezinski B..  (2012)  Antiproliferative activity of salinomycin and its derivatives.,  22  (23): [PMID:23079523] [10.1016/j.bmcl.2012.09.068]

Source

Source(1):

• Scientific Literature