SIBOFIMLOC

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UKNOWN
UNII: 00OF00QZC4

Structure
InChI Key SFHMWDMKUYVSQJ-VECBPBMLSA-N
Smile CC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12
InChI
InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H39NO11
Molecular Weight 649.69
AlogP -2.02
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 2.0
Polar Surface Area 200.61
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 47.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Crohn Disease 1 D003424 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4594305
FDA SRS 00OF00QZC4
SureChEMBL SCHEMBL15836795
ZINC ZINC000209678340
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