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

General Information of Drug (ID: DR3431)
Drug Name
CO-1686
Synonyms
1374640-70-6; AVL-301; CO1686; UNII-72AH61702G; CNX-419; CO-1686 (AVL-301); Rociletinib(AVL-301,CNX-419,CO-1686); 72AH61702G; N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide; CO 1686; Rociletinib (CO-1686, AVL-301); Rociletinib [USAN:INN]; Tube721; Rociletinib (USAN/INN); Rociletinib (CO-1686); SCHEMBL4177736; GTPL7966; CHEMBL3545308; EX-A228; MolPort-035-395-816; C27H28F3N7O3; HMS3653G08; BDBM149404; BCP07085; AOB87314; ZINC98043800; s7284
Indication Lung cancer [ICD11: 2C25] Phase 3 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 555.6 Topological Polar Surface Area 112
Heavy Atom Count 40 Rotatable Bond Count 8
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 11
Cross-matching ID
PubChem CID
57335384
CAS Number
1374640-70-6
TTD Drug ID
D0M4AV
Formula
C27H28F3N7O3
Canonical SMILES
CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC
InChI
InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
InChIKey
HUFOZJXAKZVRNJ-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
CO-1686 Metabolite M502 DM016543
118893720
Unclear - Unclear 1 [2]
CO-1686 Metabolite M460 DM016542
118893195
Hydrolysis - Hydrolysis 2 [2]
CO-1686 Metabolite M544 DM016541
118893188
Conjugation - N-acetylation 2 [2]
CO-1686 Metabolite M502 DM016543
118893720
Hydrolysis - Hydrolysis 3 [2]
N-Aceyl-M460 DM019203 N. A. Conjugation - N-acetylation 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011687 CO-1686 CO-1686 Metabolite M502 Unclear - Unclear Unclear [2]
MR011688 CO-1686 Metabolite M502 CO-1686 Metabolite M460 Hydrolysis - Hydrolysis Unclear [2]
MR011690 CO-1686 Metabolite M502 CO-1686 Metabolite M544 Conjugation - N-acetylation NAT2 [2]
MR011689 CO-1686 Metabolite M460 N-Aceyl-M460 Conjugation - N-acetylation NAT2 [2]
MR011691 CO-1686 Metabolite M544 CO-1686 Metabolite M502 Hydrolysis - Hydrolysis CES2 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Carboxylesterase 2 (CES2) DME0057 Homo sapiens
EST2_HUMAN
3.1.1.1
[2]
N-acetyltransferase 2 (NAT2) DME0051 Homo sapiens
ARY2_HUMAN
2.3.1.5
[2]
References
1 ClinicalTrials.gov (NCT02322281) TIGER-3: Open Label, Multicenter Study of Rociletinib (CO-1686) Mono Therapy Versus Single-agent Cytotoxic Chemotherapy in Patients With Mutant EGFR NSCLC Who Have Failed at Least One Previous EGFR-Directed TKI and Platinum-doublet Chemotherapy
2 Influence of N-acetyltransferase 2 gene polymorphisms on the in vitro metabolism of the epidermal growth factor receptor inhibitor rociletinib

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