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

General Information of Drug (ID: DR0578)
Drug Name
Encorafenib
Synonyms
Encorafenib; Encorafenib (JAN/USAN/INN); Encorafenib (LGX818); Encorafenib [USAN:INN]; Braftovi; Braftovi (TN); CMJCXYNUCSMDBY-ZDUSSCGKSA-N; LGX 818; LGX-818; LGX-818(Encorafenib); LGX818; NVP-LGX818; NVP-LGX818-NXA; SCHEMBL8228295; 1269440-17-6; 8L7891MRB6; BCP08458; BDBM221688; CHEMBL3301612; Carbamic acid, N-[(1S)-2-[[4-[3-[5-chloro-2-fluoro-3-[(methylsulfonyl)amino]phenyl]-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]-, methyl ester; DTXSID00155347; EX-A1587; GTPL7908; UNII-8L7891MRB6
Indication Melanoma [ICD11: 2C30] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 540 Topological Polar Surface Area 149
Heavy Atom Count 36 Rotatable Bond Count 10
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
50922675
PubChem SID
113916820 ; 138935331 ; 163643304 ; 172821370 ; 177218161 ; 184024317 ; 184024338 ; 184525737 ; 184525758 ; 184525779 ; 198937762 ; 210275262 ; 210280903 ; 224552863 ; 226088091 ; 233756042 ; 242651812 ; 249565591
CAS Number
1269440-17-6
TTD Drug ID
D0TK7R
Formula
C22H27ClFN7O4S
Canonical SMILES
CC(C)N1C=C(C(=N1)C2=CC(=CC(=C2F)NS(=O)(=O)C)Cl)C3=NC(=NC=C3)NCC(C)NC(=O)OC
InChI
1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1
InChIKey
CMJCXYNUCSMDBY-ZDUSSCGKSA-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
Encorafenib dealkylation DM006392 N. A. Oxidation - N-dealkylation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006869 Encorafenib Encorafenib dealkylation Oxidation - N-dealkylation CYP3A4 ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
References
1 Encorafenib was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Development of encorafenib for BRAF-mutated advanced melanoma. Curr Opin Oncol. 2018 Mar;30(2):125-133.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.