(2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5S,7R,9S,10S,12R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,10,12-trimethyl-15-oxo-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-(4-fluorophenyl)ethyl]butanamide

ID: ALA4483801

PubChem CID: 155540650

Max Phase: Preclinical

Molecular Formula: C50H76FNO10

Molecular Weight: 870.15

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

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)NCCc2ccc(F)cc2)CC[C@@H]1C)[C@H]1O[C@]2(C=CC(=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/C50H76FNO10/c1-11-37(46(56)52-27-22-35-15-17-36(51)18-16-35)39-19-14-29(4)44(59-39)33(8)42(54)32(7)43(55)38(12-2)45-30(5)28-31(6)49(60-45)24-20-40(53)50(62-49)26-25-47(10,61-50)41-21-23-48(57,13-3)34(9)58-41/h15-18,20,24,29-34,37-39,41-42,44-45,54,57H,11-14,19,21-23,25-28H2,1-10H3,(H,52,56)/t29-,30-,31+,32-,33-,34-,37+,38-,39+,41+,42+,44+,45-,47-,48+,49-,50-/m0/s1

Standard InChI Key:  IGNGMROGNPOJDG-HXUDZASGSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4483801

    ---

Associated Targets(Human)

HL-60 (67320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Trypanosoma brucei (78846 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 870.15Molecular Weight (Monoisotopic): 869.5453AlogP: 7.81#Rotatable Bonds: 15
Polar Surface Area: 149.85Molecular Species: NEUTRALHBA: 10HBD: 3
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 3
CX Acidic pKa: 13.74CX Basic pKa: CX LogP: 9.85CX LogD: 9.85
Aromatic Rings: 1Heavy Atoms: 62QED Weighted: 0.16Np Likeness Score: 1.48

References

1. Antoszczak M, Steverding D, Sulik M, Janczak J, Huczyński A..  (2019)  Anti-trypanosomal activity of doubly modified salinomycin derivatives.,  173  [PMID:30986574] [10.1016/j.ejmech.2019.03.061]
2. Sulik M, Stępień K, Stefańska J, Huczyński A, Antoszczak M..  (2020)  Antibacterial activity of singly and doubly modified salinomycin derivatives.,  30  (9): [PMID:32147358] [10.1016/j.bmcl.2020.127062]

Source