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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H27ClFN7O4S
Molecular Weight 540.011
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ENCORAFENIB

SMILES

COC(=O)N[C@@H](C)CNC1=NC=CC(=N1)C2=CN(N=C2C3=CC(Cl)=CC(NS(C)(=O)=O)=C3F)C(C)C

InChI

InChIKey=CMJCXYNUCSMDBY-ZDUSSCGKSA-N
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

HIDE SMILES / InChI
Molecular Formula C22H27ClFN7O4S
Molecular Weight 540.011
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Sat Dec 16 05:39:36 UTC 2023
Edited
by admin
on Sat Dec 16 05:39:36 UTC 2023
Record UNII
8L7891MRB6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ENCORAFENIB
INN   USAN   WHO-DD  
INN   USAN  
Official Name English
LGX-818
Common Name English
ENCORAFENIB [USAN]
Common Name English
ENCORAFENIB [MI]
Common Name English
BRAFTOVI
Brand Name English
encorafenib [INN]
Common Name English
LGX818
Common Name English
NVP-LGX818
Code English
ENCORAFENIB [ORANGE BOOK]
Common Name English
NVP-LGX-818-NXA
Code English
Encorafenib [WHO-DD]
Common Name English
ENCORAFENIB [JAN]
Common Name English
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
Common Name English
NVP-LGX818-NXA
Code English
METHYL N-((2S)-1-((4-(3-(5-CHLORO-2-FLUORO-3-(METHANESULFONAMIDO)PHENYL)(-1-(PROPAN-2-YL)-1H-PYRAZOL-4-YL(PYRIMIDIN-2-YL)AMINO)PROPAN-2-YL)CARBAMATE
Systematic Name English
Classification Tree Code System Code
WHO-ATC L01XE46
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
NCI_THESAURUS C129825
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
NCI_THESAURUS C61074
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
FDA ORPHAN DRUG 411613
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
FDA ORPHAN DRUG 788820
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
FDA ORPHAN DRUG 411413
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
Code System Code Type Description
EPA CompTox
DTXSID00155347
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
NCI_THESAURUS
C98283
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
FDA UNII
8L7891MRB6
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
EVMPD
SUB177218
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
ChEMBL
CHEMBL3301612
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
LACTMED
Encorafenib
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
USAN
BC-94
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
RXCUI
2049106
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
DAILYMED
8L7891MRB6
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
DRUG BANK
DB11718
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
INN
9816
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
SMS_ID
100000163092
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
CAS
1269440-17-6
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
DRUG CENTRAL
5289
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
MERCK INDEX
m12077
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
WIKIPEDIA
Encorafenib
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
PUBCHEM
50922675
Created by admin on Sat Dec 16 05:39:36 UTC 2023 , Edited by admin on Sat Dec 16 05:39:36 UTC 2023
PRIMARY
Related Record Type Details
OCT-2
TRANSPORTER -> INHIBITOR
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CYTOCHROME P450 2D6
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OAT-1
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Structure of ENCORAFENIB
EXCRETED UNCHANGED
Following a single 100 mg oral dose of 14C-encorafenib, 47% of the administered dose (1.8% as unchanged) was recovered in the urine.
URINE
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
MAJOR
OATP-8
TRANSPORTER -> INHIBITOR
IC50
SERINE/THREONINE-PROTEIN KINASE B-RAF
TARGET -> INHIBITOR
IC50
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METABOLIC ENZYME -> INHIBITOR
IC50
CYTOCHROME P450 3A4
METABOLIC ENZYME -> INDUCER
IC50
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 1A1
METABOLIC ENZYME -> INHIBITOR
IC50
CYTOCHROME P450 2C9
METABOLIC ENZYME -> INDUCER
IC50
CYTOCHROME P450 2C19
METABOLIC ENZYME -> SUBSTRATE
MINOR
SERINE/THREONINE-PROTEIN KINASE B-RAF V600E
TARGET -> INHIBITOR
IC50
OAT-3
TRANSPORTER -> INHIBITOR
IC50
Structure of ENCORAFENIB
EXCRETED UNCHANGED
Following a single 100 mg oral dose of 14C-encorafenib, 39% of the administered dose (5% as unchanged) was recovered in the feces.
FECAL
CYTOCHROME P450 2C8
METABOLIC ENZYME -> INHIBITOR
IC50
PLASMA PROTEIN FRACTION (HUMAN)
BINDER->LIGAND
Encorafenib is 86% bound to human plasma proteins and binding is not concentrationdependent
CYTOCHROME P450 2B6
METABOLIC ENZYME -> INHIBITOR
IC50
ATP-BINDING CASSETTE SUB-FAMILY G MEMBER 2
TRANSPORTER -> INHIBITOR
IC50
CYTOCHROME P450 2C9
METABOLIC ENZYME -> INHIBITOR
IC50
CYTOCHROME P450 2D6
METABOLIC ENZYME -> SUBSTRATE
MINOR
MULTIDRUG RESISTANCE PROTEIN 1
TRANSPORTER -> INHIBITOR
IC50
MULTIDRUG RESISTANCE PROTEIN 1
TRANSPORTER -> SUBSTRATE
CYTOCHROME P450 2B6
METABOLIC ENZYME -> INDUCER
IC50
OATP1B1
TRANSPORTER -> INHIBITOR
IC50
Related Record Type Details
Structure of ENCORAFENIB
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Volume of Distribution PHARMACOKINETIC DOSE

Biological Half-life PHARMACOKINETIC DOSE

Tmax PHARMACOKINETIC DOSE

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