(2S,3R,4S,5R,6R)-4-(benzyloxy)-5-((2S,3R,4R,5S,6R)-5-(dihydroxyhydrosulfinyloxy)-6-((dihydroxyhydrosulfinyloxy)methyl)-3-(1,3-dioxoisoindolin-2-yl)-4-(4-oxopentanoyloxy)tetrahydro-2H-pyran-2-yloxy)-6-((4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)methyl)-2-(4-methoxyphenoxy)tetrahydro-2H-pyran-3-yl benzoate

ID: ALA4206352

Max Phase: Preclinical

Molecular Formula: C57H54F17NO23S2

Molecular Weight: 1508.14

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(O[C@@H]2O[C@H](COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O[C@@H]3O[C@H](CO[SH+]([O-])(O)O)[C@@H](O[SH+]([O-])(O)O)[C@H](OC(=O)CCC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1

Standard InChI: InChI=1S/C57H54F17NO23S2/c1-28(76)17-22-38(78)95-42-39(75-45(79)33-15-9-10-16-34(33)46(75)80)48(93-36(27-91-99(82,83)84)41(42)98-100(85,86)87)97-40-35(26-89-37(77)23-24-50(58,59)51(60,61)52(62,63)53(64,65)54(66,67)55(68,69)56(70,71)57(72,73)74)94-49(92-32-20-18-31(88-2)19-21-32)44(96-47(81)30-13-7-4-8-14-30)43(40)90-25-29-11-5-3-6-12-29/h3-16,18-21,35-36,39-44,48-49,82-83,85-86,99-100H,17,22-27H2,1-2H3/t35-,36-,39-,40-,41-,42-,43+,44-,48+,49-/m1/s1

Standard InChI Key: SZPMLJGGROSWIF-JXKLQUETSA-N

Molfile:

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M  CHG  4   2   1   3  -1   4  -1   5   1
M  END

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

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: 1508.14	Molecular Weight (Monoisotopic): 1507.2257	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: ┄

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source