(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-(3-morpholinopropyl)butanamide

ID: ALA2207534

PubChem CID: 71457840

Max Phase: Preclinical

Molecular Formula: C49H84N2O11

Molecular Weight: 877.21

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)NCCCN2CCOCC2)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/C49H84N2O11/c1-11-36(45(55)50-23-14-24-51-25-27-57-28-26-51)38-16-15-30(4)43(59-38)34(8)41(53)33(7)42(54)37(12-2)44-31(5)29-32(6)48(60-44)20-17-39(52)49(62-48)22-21-46(10,61-49)40-18-19-47(56,13-3)35(9)58-40/h17,20,30-41,43-44,52-53,56H,11-16,18-19,21-29H2,1-10H3,(H,50,55)/t30-,31-,32+,33-,34-,35-,36+,37-,38+,39+,40+,41+,43+,44-,46-,47+,48-,49-/m0/s1

Standard InChI Key:  ZQSLMUSOVPHUIB-FOECZUPHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2207534

   (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-(3

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: 877.21

Molecular Weight (Monoisotopic): 876.6075

AlogP: 5.94

#Rotatable Bonds: 16

Polar Surface Area: 165.48

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.79

CX Basic pKa: 7.00

CX LogP: 6.79

CX LogD: 6.64

Aromatic Rings: ┄

Heavy Atoms: 62

QED Weighted: 0.11

Np Likeness Score: 1.41

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