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

General Information of Drug (ID: DR1289)
Drug Name
Pimecrolimus
Synonyms
Pimecrolimus; Pimecrolimus (JAN/USAN/INN); Pimecrolimus [USAN:INN:BAN]; Pimecrolimus(Elidel); Pimecrolimus, >=97% (HPLC); Pimecrolimus/; Pimecrolimusum; SCHEMBL3000675; Elidel; Elidel (TN); SCHEMBL438880; SDZ ASM 981; SDZ-ASM 981; SDZ-ASM-981; 137071-32-0; 33-epi-Chloro-33-desoxyascomycin; 7KYV510875; AK104470; ASM 981; ASM-981; ASM-998; C43H68ClNO11; CHEBI:135888; CHEMBL1200686; GTPL6783; NCGC00167506-01; UNII-7KYV510875
Indication Atopic dermatitis [ICD11: EA80] Approved []
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 810.4 Topological Polar Surface Area 158
Heavy Atom Count 56 Rotatable Bond Count 6
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 11
Cross-matching ID
PubChem CID
6509979
PubChem SID
11624458 ; 12014634 ; 14767061 ; 14791428 ; 47207149 ; 50112759 ; 57370850 ; 76102367 ; 90342402 ; 91011860 ; 99436941 ; 103770669 ; 124757871 ; 125164674 ; 126592929 ; 142127478 ; 152035365 ; 152344331 ; 162037995 ; 162202449 ; 163395064 ; 175266451 ; 178103389 ; 210274942 ; 210280580 ; 224029253 ; 226761846 ; 229056493 ; 241033484 ; 243025934 ; 249867997 ; 251883501 ; 252070159 ; 252819805
ChEBI ID
CHEBI:135888
CAS Number
137071-32-0
TTD Drug ID
D0Z4UN
Formula
C43H68ClNO11
Canonical SMILES
CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C
InChI
1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1
InChIKey
KASDHRXLYQOAKZ-XDSKOBMDSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
metabolites of pimecrolimus DM001257 N. A. Oxidation - O-Demethylation; Oxygenation 1 [1]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR002037 Pimecrolimus metabolites of pimecrolimus Oxidation - O-Demethylation; Oxygenation CYP3A4 [1]
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
[1]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[1]
References
1 Pimecrolimus: absorption, distribution, metabolism, and excretion in healthy volunteers after a single oral dose and supplementary investigations in vitro. Drug Metab Dispos. 2006 May;34(5):765-74.

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