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

General Information of Drug (ID: DR1819)
Drug Name
CC-223
Synonyms
WSBRAHWNJBXXJM-UHFFFAOYSA-N; 1019779-04-4; 2-(3,4-difluoroanilino)-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]acetamide;trihydrochloride; 2-[(3,4-Difluorophenyl)amino]-N-[2-methyl-5-(1-piperazinylmethyl)phenyl]-acetamide trihydrochloride; 309712-55-8; 309712-73-0; AKOS024457596; BCP23425; C20H24F2N4O.3ClH; C20H27Cl3F2N4O; CTK8F0044; EX-A438; GW 791343 HCl; GW 791343 HYDROCHLORIDE; GW 791343 Trihydrochloride; GW-791343 hydrochloride; GW791343; GW791343 (HCL); GW791343 (trihydrochloride); GW791343 HCl; GW791343 trihydrochloride
Indication Lung cancer [ICD11: 2C25] Phase 1/2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 483.8 Topological Polar Surface Area 56.4
Heavy Atom Count 30 Rotatable Bond Count 6
Hydrogen Bond Donor Count 6 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
9848159
PubChem SID
14810231 ; 24144813 ; 44946225 ; 77385545 ; 135698883 ; 136340360 ; 136349490 ; 136367621 ; 136946671 ; 144116039 ; 162011571 ; 162202754 ; 162205172 ; 163124956 ; 163620908 ; 163686229 ; 189561523 ; 196374190 ; 204371566 ; 225111975 ; 241376429 ; 252157247 ; 252160612
CAS Number
309712-55-8
TTD Drug ID
D05EXN
Formula
C20H27Cl3F2N4O
Canonical SMILES
CC1=C(C=C(C=C1)CN2CCNCC2)NC(=O)CNC3=CC(=C(C=C3)F)F.Cl.Cl.Cl
InChI
1S/C20H24F2N4O.3ClH/c1-14-2-3-15(13-26-8-6-23-7-9-26)10-19(14)25-20(27)12-24-16-4-5-17(21)18(22)11-16;;;/h2-5,10-11,23-24H,6-9,12-13H2,1H3,(H,25,27);3*1H
InChIKey
WSBRAHWNJBXXJM-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
Imine CC-223 DM005715
58298316
Unclear 1 [2]
Keto CC-223 DM005713 N. A. Unclear 1 [2]
N-oxide CC-223 DM005714
52934884
Oxidation - N-oxidation 1 [2]
O-desmethyl CC-223 DM005712
59453076
Oxidation - N-demethylation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006095 CC-223 O-desmethyl CC-223 Oxidation - N-demethylation CYP2C9 ... [2]
MR006096 CC-223 Keto CC-223 Unclear CYP3A4 ... [2]
MR006097 CC-223 N-oxide CC-223 Oxidation - N-oxidation CYP3A4 ... [2]
MR006098 CC-223 Imine CC-223 Unclear CYP3A4 ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT01177397) Study to Assess Safety, Pharmacokinetics, and Efficacy of Oral CC-223 for Patients With Advanced Solid Tumors, Non-Hodgkin Lymphoma or Multiple Myeloma.
2 Assessment of drug-drug interaction potential and PBPK modeling of CC-223, a potent inhibitor of the mammalian target of rapamycin kinase. Xenobiotica. 2019 Jan;49(1):54-70.

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