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

General Information of Drug (ID: DR1907)
Drug Name
KW-3902
Synonyms
KW 3902; KW-3902; MK-7418; Rolofylline; Rolofylline (USAN); SCHEMBL720438; 1,3-Dipropyl-8-(3-noradamantyl)xanthine; 1,3-Dnax; 136199-02-5; 8-(3-Noradamantyl)-1,3-dipropylxanthine; 8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipropyl-3,7-dihydro-purine-2,6-dione; 8-(Hexahydro-2,5-methanopentalen-3a(1H)-yl)-3,7-dihydro-1,3-dipropyl-1H-purine-2,6-dione; 8-(Noradamantan-3-yl)-1,3-dipropylxanthine; AC1L21M5; AC1Q6LCF; CHEMBL52333; DTXSID50929292; GTPL5604; HMR-4902; SCHEMBL13448940; SCHEMBL18029490
Indication Congestive heart failure [ICD11: BD10] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 356.5 Topological Polar Surface Area 69.3
Heavy Atom Count 26 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
64627
PubChem SID
8189215 ; 12014585 ; 14828063 ; 43121521 ; 50027933 ; 57315094 ; 75918570 ; 85210038 ; 96025672 ; 103234175 ; 103917051 ; 104331610 ; 117600080 ; 125823156 ; 128923271 ; 134224383 ; 134339133 ; 134339318 ; 134339401 ; 135022015 ; 137124824 ; 139358810 ; 160676374 ; 175426983 ; 178102238 ; 179149860 ; 227009357 ; 238445391 ; 241033164 ; 241376845 ; 249618094 ; 252157840 ; 252160290
CAS Number
136199-02-5
TTD Drug ID
D0X0IY
Formula
C20H28N4O2
Canonical SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CC5CC(C3)CC4C5
InChI
1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
InChIKey
PJBFVWGQFLYWCB-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
M1-Cis DM003251 N. A. Oxidation - Oxidationn 1 [2]
M1-Trans DM003250 N. A. Oxidation - Oxidationn 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003684 KW-3902 M1-Trans Oxidation - Oxidationn CYP3A4 [2]
MR003685 KW-3902 M1-Cis Oxidation - Oxidationn CYP3A4 [2]
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]
References
1 Association between the PDE4D gene and ischaemic stroke in the Chinese Han population. Clin Sci (Lond). 2009 Aug 17;117(7):265-72.
2 Simultaneous pharmacokinetic model for rolofylline and both M1-trans and M1-cis metabolites. AAPS J. 2013 Apr;15(2):498-504.

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