JOSAMYCIN

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: Parent
ATC: J01FA07
UNII: HV13HFS217

Structure
InChI Key XJSFLOJWULLJQS-NGVXBBESSA-N
Smile CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChI
InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H69NO15
Molecular Weight 828.01
AlogP 3.01
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 206.05
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 58.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other cytosolic protein
- 1200 - - -
Unclassified protein
- 1200 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Premature Birth 3 D047928 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 16846-24-5
ChEBI 31739
ChEMBL CHEMBL224436
DrugBank DB01321
DrugCentral 1518
FDA SRS HV13HFS217
Human Metabolome Database HMDB0015418
KEGG C12662
PharmGKB PA164749133
PubChem 5282165
SureChEMBL SCHEMBL132829
ZINC ZINC000096006021
CONTENTS