Details of the Drug Metabolite (DM)

General Information of Drug Metabolite (DM) (ID: DM020049)
DM Name
TH-4000E
Synonyms
SPR719|1384984-18-2|UNII-0O34AIS1YE|VXc-486|0O34AIS1YE|1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea|N-Ethyl-N'-(6-fluoro-5-(2-(1-hydroxy-1-methylethyl)-5-pyrimidinyl)-7-((2R)-tetrahydro-2-furanyl)-1H-benzimidazol-2-yl)urea|Urea, N-ethyl-N'-(6-fluoro-5-(2-(1-hydroxy-1-methylethyl)-5-pyrimidinyl)-7-((2R)-tetrahydro-2-furanyl)-1H-benzimidazol-2-yl)-|Urea, N-ethyl-N'-[6-fluoro-5-[2-(1-hydroxy-1-methylethyl)-5-pyrimidinyl]-7-[(2R)-tetrahydro-2-furanyl]-1H-benzimidazol-2-yl]-|CHEMBL2152855|CHEMBL2220900|SCHEMBL10319524|SPR-719|BKUISYCLLXCBJV-CQSZACIVSA-N|GLXC-26894|BCP20714|BDBM50393079|AKOS040740553|1-ethyl-3-[6-fluoro-5-[2-(1-hydroxy-1-methyl-ethyl)pyrimidin-5-yl]-7-[(2R)-tetrahydrofuran-2-yl]-1H-benzimidazol-2-yl]urea|HY-12930|MS-27581|CS-0012793|(R)-1-ethyl-3-(6-fluoro-5-(2-(2-hydroxypropan-2-yl)pyrimidin-5-yl)-7-(tetrahydrofuran-2-yl)-1H-benzo[d]imidazol-2-yl)urea|(R)-1-ethyl-3-[6-fluoro-5-[2-(1-hydroxy-1-methyl-ethyl)pyrimidin-5-yl]-7-(tetrahydrofuran-2-yl]-1H-benzimidazol-2-yl]urea
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 428.5 Topological Polar Surface Area 125
Heavy Atom Count 31 Rotatable Bond Count 5
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 7
PubChem CID
51037658
Complexity
632
Formula
C21H25FN6O3
Canonical SMILES
CCNC(=O)NC1=NC2=C(N1)C=C(C(=C2C3CCCO3)F)C4=CN=C(N=C4)C(C)(C)O
InChI
InChI=1S/C21H25FN6O3/c1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14/h8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29)/t14-/m1/s1
InChIKey
BKUISYCLLXCBJV-CQSZACIVSA-N
IUPAC name
1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea
Full List of Drug-Metabolizing Enzyme (DME) Related to This DM
DME(s) Producing This DM through Metabolism
DME Name DME ID Reactant Reaction Related Drug REF
Esterases (ES) DMEN229
AFP464
Hydrolysis - Hydrolyzation AFP464 [1]
Full List of Drug(s) That Produce This DM By Metabolism
AFP464 DR4573 Phase 2 Breast cancer
References
1 Validation and implementation of a liquid chromatography/tandem mass spectrometry assay to quantitate aminoflavone (NSC 686288) in human plasma

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