RGI-7000

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: WX671898JF

Structure
InChI Key VQFKFAKEUMHBLV-BYSUZVQFSA-N
Smile CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChI
InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H99NO9
Molecular Weight 858.34
AlogP 10.48
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 44.0
Polar Surface Area 168.94
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 60.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C, Chronic 1 D019698 ClinicalTrials
Hepatitis B, Chronic 1 D019694 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials
Lung Neoplasms 1 D008175 ClinicalTrials

Cross References

Resources Reference
ChEBI 466659
ChEMBL CHEMBL384200
DrugBank DB12232
FDA SRS WX671898JF
PDB AGH
SureChEMBL SCHEMBL512949
ZINC ZINC000087496076
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