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

General Information of Drug (ID: DR1858)
Drug Name
CYC-202
Synonyms
CYC 202; CYC-202; CYC202; InSolution™ R-Roscovitine; Roscovitine (Seliciclib,CYC202); Seliciclib; roscovitine; (2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]butan-1-ol; (R)-2-((6-(Benzylamino)-9-isopropyl-9H-purin-2-yl)amino)butan-1-ol; (R)-roscovitine; 0ES1C2KQ94; 186692-46-6; 2-(R)-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine; AL-39256; CHEBI:45307; CHEMBL14762; MFCD02266401; NSC 701554; NSC-701554; NSC701554; UNII-0ES1C2KQ94
Indication Lung cancer [ICD11: 2C25] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 354.4 Topological Polar Surface Area 87.9
Heavy Atom Count 26 Rotatable Bond Count 8
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
160355
PubChem SID
527377 ; 584365 ; 610560 ; 6436229 ; 7890318 ; 10253958 ; 11108321 ; 11120183 ; 11120671 ; 11121159 ; 11121724 ; 11122204 ; 11147266 ; 11362832 ; 11365394 ; 11367956 ; 11370895 ; 11370896 ; 11373557 ; 11376118 ; 11440772 ; 12015583 ; 14719432 ; 14720319 ; 14778719 ; 14876445 ; 24278682 ; 26753649 ; 26753650 ; 26759456 ; 26759458 ; 46235405 ; 46393775 ; 47364935 ; 47364936 ; 47439996 ; 47736219 ; 47736220 ; 48034852 ; 48034853 ; 48184761 ; 50066372 ; 50087155 ; 50100113 ; 50107006 ; 50107007 ; 53789190 ; 57349053 ; 68533699 ; 80722361
ChEBI ID
CHEBI:45307
CAS Number
186692-46-6
TTD Drug ID
D05ADP
Formula
C19H26N6O
Canonical SMILES
CCC(CO)NC1=NC2=C(C(=N1)NCC3=CC=CC=C3)N=CN2C(C)C
InChI
1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
InChIKey
BTIHMVBBUGXLCJ-OAHLLOKOSA-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
CYC-202 M1 DM006841
9864175
Oxidation - Oxidationn 1 [2]
CYC-202 M2 DM006842 N. A. Oxidation - N-dealkylation 1 [2]
CYC-202 M3 DM006843 N. A. Oxidation - Oxidationn 1 [2]
CYC-202 M4 DM006844 N. A. Oxidation - N-dealkylation 1 [2]
CYC-202 M5 DM006845 N. A. Oxidation - Oxidationn 1 [2]
CYC-202 M6 DM006848 N. A. Conjugation - Glucuronidation 1 [2]
CYC-202 M7 DM006849 N. A. Unclear 1 [2]
Met-4 DM006846 N. A. Unclear 1 [2]
PMF30-128 DM006847 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007428 CYC-202 CYC-202 M1 Oxidation - Oxidationn Unclear [2]
MR007429 CYC-202 CYC-202 M2 Oxidation - N-dealkylation Unclear [2]
MR007430 CYC-202 CYC-202 M3 Oxidation - Oxidationn Unclear [2]
MR007431 CYC-202 CYC-202 M4 Oxidation - N-dealkylation Unclear [2]
MR007432 CYC-202 CYC-202 M5 Oxidation - Oxidationn Unclear [2]
MR007433 CYC-202 Met-4 Unclear CYP3A4 [2]
MR007434 CYC-202 PMF30-128 Unclear CYP3A4 [2]
MR007435 CYC-202 CYC-202 M6 Conjugation - Glucuronidation UGT1A1 ... [2]
MR007436 CYC-202 CYC-202 M7 Unclear CYP2B6 [2]
⏷ Show the Full List of 9 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2B6 (CYP2B6) DME0020 Homo sapiens
CP2B6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT02160730) Treatment of Cushing's Disease With R-roscovitine.
2 Metabolism of the trisubstituted purine cyclin-dependent kinase inhibitor seliciclib (R-roscovitine) in vitro and in vivo. Drug Metab Dispos. 2008 Mar;36(3):561-70.

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