Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0613)
Drug Name
Erythromycin salnacedin
Synonyms Erythromycin salnacedin anhydrous; A45292J59T; Erythromycin, compd. with N-acetyl-L-cysteine 2-hydroxybenzoate (ester) (1:1); UNII-A45292J59T
Indication Discovery agent Investigative [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 1017.2 Topological Polar Surface Area 323
Heavy Atom Count 70 Rotatable Bond Count 13
Hydrogen Bond Donor Count 8 Hydrogen Bond Acceptor Count 20
Cross-matching ID
PubChem CID
9854689
CAS Number
87573-04-4
TTD Drug ID
D09XQR
Formula
C49H80N2O18S
Canonical SMILES
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.CC(=O)NC(CSC(=O)C1=CC=CC=C1O)C(=O)O
InChI
1S/C37H67NO13.C12H13NO5S/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;1-7(14)13-9(11(16)17)6-19-12(18)8-4-2-3-5-10(8)15/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2-5,9,15H,6H2,1H3,(H,13,14)(H,16,17)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;9-/m10/s1
InChIKey
CEKAAZRHRXXWDX-CQWDQVLCSA-N
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A7 (CYP3A7) DME0015 Homo sapiens
CP3A7_HUMAN
1.14.14.1
[4]
References
1 The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.
2 Effect of the CYP3A4 inhibitor erythromycin on the pharmacokinetics of lignocaine and its pharmacologically active metabolites in subjects with normal and impaired liver function. Br J Clin Pharmacol. 2003 Jan;55(1):86-93.
3 Differential regulation of CYP3A4 and CYP3A5 and its implication in drug discovery. Curr Drug Metab. 2017;18(12):1095-1105.
4 Helices F-G are important for the substrate specificities of CYP3A7. Drug Metab Dispos. 2007 Mar;35(3):484-92.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.