ALFADEX

Search structure
Synonyms:
Status: Phase 1
Entry Type: Oligosaccharide
Molecule Category: UNKNOWN
UNII: Z1LH97KTRM

Structure
InChI Key HFHDHCJBZVLPGP-RWMJIURBSA-N
Smile OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
InChI
InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H60O30
Molecular Weight 972.85
AlogP -13.05
Hydrogen Bond Acceptor 30.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 6.0
Polar Surface Area 474.9
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 66.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Prostatic Neoplasms, Castration-Resistant 1 D064129 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 40585
ChEMBL CHEMBL1230813
DrugBank DB01909
EPA CompTox DTXSID7030698
FDA SRS Z1LH97KTRM
SureChEMBL SCHEMBL24981
ZINC ZINC000242498445
CONTENTS