MODITHROMYCIN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 9MAY4E090U

Structure
InChI Key WLGSYOKBEDVHQB-XSKCQLPHSA-N
Smile CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@@H](OC/C(=N\OCc3ccc(-n4cccn4)nc3)CO2)[C@]1(C)O
InChI
InChI=1S/C43H64N6O11/c1-12-33-43(9,54)39-26(4)35(46-29(7)50)24(2)19-42(8,56-23-31(22-55-39)47-57-21-30-14-15-34(44-20-30)49-17-13-16-45-49)38(27(5)36(51)28(6)40(53)59-33)60-41-37(52)32(48(10)11)18-25(3)58-41/h13-17,20,24-28,32-33,37-39,41,52,54H,12,18-19,21-23H2,1-11H3/b46-35+,47-31+/t24-,25-,26+,27+,28-,32+,33-,37-,38-,39-,41+,42-,43-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H64N6O11
Molecular Weight 841.02
AlogP 3.7
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 205.72
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 60.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL263886
DrugBank DB16238
FDA SRS 9MAY4E090U
PubChem 9875927
SureChEMBL SCHEMBL12706295
ZINC ZINC000169360219
CONTENTS