Details of the Drug

General Information of Drug (ID: DMOAY8R)

Drug Name
3 9-DIHYDRO-N-DESMETHYL-N-ISOPROPYLERYTHROMYCIN A
Synonyms CHEMBL584549; 3 9-dihydro-N-desmethyl-N-isopropylerythromycin A; SCHEMBL13681692
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 764
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C39H73NO13
IUPAC Name
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Canonical SMILES
CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C(C)C)O)(C)O)C)O)C)O)(C)O
InChI
InChI=1S/C39H73NO13/c1-15-27-39(12,47)32(43)22(6)29(41)20(4)17-37(10,46)34(53-36-30(42)26(16-21(5)49-36)40(13)19(2)3)23(7)31(24(8)35(45)51-27)52-28-18-38(11,48-14)33(44)25(9)50-28/h19-34,36,41-44,46-47H,15-18H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39-/m1/s1
InChIKey
RXJCJWPPKSQMAS-IRNFSOKPSA-N
Cross-matching ID
PubChem CID
44542667
ChEBI ID
CHEMBL584549
TTD ID
D03PSY
VARIDT ID
DR00746
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated potassium channel Kv11.1 (KCNH2) TTQ6VDM KCNH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 9-Dihydroerythromycin ethers as motilin agonists--developing structure-activity relationships for potency and safety. Bioorg Med Chem. 2010 Nov 1;18(21):7651-8.