Details of the Drug

General Information of Drug (ID: DMDQK9G)

Drug Name
Miocamycin
Synonyms
Macroral; Midecamycin acetate (JP17); Midecamycin acetate [JAN]; Miocamen; Miocamycin; Miocamycin (TN); Miocamycine; Miokamycin; Myocamicin; Ponsinomycin; SCHEMBL139293; ZINC169677000; midecamycin acetate; 3'',9-Diacetylmydecamycin; 3T48CPS7U2; 55881-07-7; 9,3''-Di-O-Acetylmidecamycin; 9,3''-Diacetylmidecamycin; AC1NQZMS; Acecamycin; C45H71NO17; CHEMBL1091024; DTXSID60905087; EINECS 259-879-6; Leucomycin V, 3(sup B),9-diacetate 3,4(sup B)-dipropanoate; Leucomycin V, 3B,9-diacetate 3,4B-dipropanoate; MOM; Mosil; UNII-3T48CPS7U2
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 898
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C45H71NO17
IUPAC Name
[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-acetyloxy-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4-acetyloxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
Canonical SMILES
CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)OC(=O)C)N(C)C)O)CC=O)C)OC(=O)C)C
InChI
GQNZGCARKRHPOH-RQIKCTSVSA-N
InChIKey
1S/C45H71NO17/c1-13-34(50)59-33-23-36(52)55-26(4)18-16-15-17-19-32(58-29(7)48)25(3)22-31(20-21-47)41(42(33)54-12)62-44-39(53)38(46(10)11)40(27(5)57-44)61-37-24-45(9,63-30(8)49)43(28(6)56-37)60-35(51)14-2/h15-17,19,21,25-28,31-33,37-44,53H,13-14,18,20,22-24H2,1-12H3/b16-15+,19-17+/t25-,26-,27-,28+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1
Cross-matching ID
PubChem CID
5282188
CAS Number
55881-07-7
DrugBank ID
DB13287
INTEDE ID
DR1096

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibition of triazolam clearance by macrolide antimicrobial agents: in vitro correlates and dynamic consequences. Clin Pharmacol Ther. 1998 Sep;64(3):278-85.