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

General Information of Drug (ID: DR2897)
Drug Name
YM-17E
Synonyms
YM-17E; YM17E; 124884-99-7; AC1L46WN; SCHEMBL6340546; DTXSID80154515; 1-cycloheptyl-1-[[3-[[cycloheptyl-[(4-dimethylaminophenyl)carbamoyl]amino]methyl]phenyl]methyl]-3-(4-dimethylaminophenyl)urea dihydrochloride
Indication Hypertriglyceridaemia [ICD11: 5C80] Discontinued in Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 725.8 Topological Polar Surface Area 71.2
Heavy Atom Count 50 Rotatable Bond Count 10
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
180288
CAS Number
124884-99-7
TTD Drug ID
D0IZ7T
Formula
C40H58Cl2N6O2
Canonical SMILES
CN(C)C1=CC=C(C=C1)NC(=O)N(CC2=CC(=CC=C2)CN(C3CCCCCC3)C(=O)NC4=CC=C(C=C4)N(C)C)C5CCCCCC5.Cl.Cl
InChI
InChI=1S/C40H56N6O2.2ClH/c1-43(2)35-24-20-33(21-25-35)41-39(47)45(37-16-9-5-6-10-17-37)29-31-14-13-15-32(28-31)30-46(38-18-11-7-8-12-19-38)40(48)42-34-22-26-36(27-23-34)44(3)4;;/h13-15,20-28,37-38H,5-12,16-19,29-30H2,1-4H3,(H,41,47)(H,42,48);2*1H
InChIKey
AKJWTZIUYIFCCS-UHFFFAOYSA-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
YM-17E M1 DM015885
14801575
Unclear - Unclear 1 [2]
YM-17E M2a DM015886
14801576
Unclear - Unclear 2 [2]
YM-17E M2b DM016476
101650233
Unclear - Unclear 2 [2]
YM-17E M3 DM015887
14801577
Unclear - Unclear 3 [2]
YM-17E M4 DM015884
14801568
Unclear - Unclear 4 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012201 YM-17E YM-17E M1 Unclear - Unclear CYP3A4 ... [2]
MR012202 YM-17E M1 YM-17E M2a Unclear - Unclear Unclear [2]
MR012205 YM-17E M1 YM-17E M2b Unclear - Unclear Unclear [2]
MR012203 YM-17E M2a YM-17E M3 Unclear - Unclear Unclear [2]
MR012206 YM-17E M2b YM-17E M3 Unclear - Unclear Unclear [2]
MR012204 YM-17E M3 YM-17E M4 Unclear - Unclear Unclear [2]
⏷ Show the Full List of 6 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002618)
2 In-vitro metabolism of YM17E, an inhibitor of acyl coenzyme A:cholesterol acyltransferase, by liver microsomes in man

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