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Details

Stereochemistry ACHIRAL
Molecular Formula C20H15ClF3N5
Molecular Weight 417.815
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PEXIDARTINIB

SMILES

FC(F)(F)C1=NC=C(CNC2=NC=C(CC3=CNC4=C3C=C(Cl)C=N4)C=C2)C=C1

InChI

InChIKey=JGWRKYUXBBNENE-UHFFFAOYSA-N
InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)

HIDE SMILES / InChI
Molecular Formula C20H15ClF3N5
Molecular Weight 417.815
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 16:01:22 UTC 2023
Edited
by admin
on Fri Dec 15 16:01:22 UTC 2023
Record UNII
6783M2LV5X
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PEXIDARTINIB
INN   WHO-DD  
INN  
Official Name English
pexidartinib [INN]
Common Name English
PLX3397
Code English
Pexidartinib [WHO-DD]
Common Name English
PLX-3397
Code English
PEXIDARTINIB [USAN]
Common Name English
PEXIDARTINIB [MI]
Common Name English
CML-261
Code English
5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine
Systematic Name English
3-PYRIDINEMETHANAMINE, N-(5-((5-CHLORO-1H-PYRROLO(2,3-B)PYRIDIN-3-YL)METHYL)-2-PYRIDINYL)-6-(TRIFLUOROMETHYL)-
Systematic Name English
Classification Tree Code System Code
NCI_THESAURUS C129825
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
NCI_THESAURUS C1967
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
Code System Code Type Description
CHEBI
145373
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
ChEMBL
CHEMBL3545158
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
CAS
1029044-16-3
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
SMS_ID
100000171886
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
DAILYMED
6783M2LV5X
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
INN
10056
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
DRUG BANK
DB12978
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
USAN
EF-89
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
PUBCHEM
25151352
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
LACTMED
Pexidartinib
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
MERCK INDEX
m12153
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
WIKIPEDIA
Pexidartinib
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
NCI_THESAURUS
C88303
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
RXCUI
2183102
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
CAS
1447274-99-8
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
NO STRUCTURE GIVEN
DRUG CENTRAL
5343
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
FDA UNII
6783M2LV5X
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
EPA CompTox
DTXSID301026482
Created by admin on Fri Dec 15 16:01:22 UTC 2023 , Edited by admin on Fri Dec 15 16:01:22 UTC 2023
PRIMARY
Related Record Type Details
CYTOCHROME P450 2C9
METABOLIC ENZYME -> INHIBITOR
IC50
CYTOCHROME P450 2B6
METABOLIC ENZYME -> INDUCER
MAST/STEM CELL GROWTH FACTOR RECEPTOR KIT
TARGET -> INHIBITOR
IC50
CYTOCHROME P450 3A4
METABOLIC ENZYME -> INHIBITOR
IC50
MACROPHAGE COLONY-STIMULATING FACTOR 1 RECEPTOR
TARGET -> INHIBITOR
IC50
CYTOCHROME P450 2C19
METABOLIC ENZYME -> INHIBITOR
IC50
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 2B7
METABOLIC ENZYME -> INHIBITOR
IC50
RECEPTOR-TYPE TYROSINE-PROTEIN KINASE FLT3
TARGET -> INHIBITOR
IC50
PLASMA PROTEIN FRACTION (HUMAN)
LIGAND->BINDER
BINDING
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 1A1
METABOLIC ENZYME -> INHIBITOR
IC50
CYTOCHROME P450 2C8
METABOLIC ENZYME -> INHIBITOR
IC50
MACROPHAGE COLONY-STIMULATING FACTOR 1 RECEPTOR
TARGET -> INHIBITOR
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
MAST/STEM CELL GROWTH FACTOR RECEPTOR KIT
TARGET -> INHIBITOR
IC50
RECEPTOR-TYPE TYROSINE-PROTEIN KINASE FLT3 CONTAINING INTERNAL TANDEM REPEAT MUTATIONS
TARGET -> INHIBITOR
IC50
CYTOCHROME P450 3A4
METABOLIC ENZYME -> INDUCER
The induction of CYP3A4 enzyme (3.9 times) was lower than the mRNA increase (65 times), indicating possible time-dependent inhibition.
Structure of PEXIDARTINIB HYDROCHLORIDE
SALT/SOLVATE -> PARENT
CYTOCHROME P450 2B6
METABOLIC ENZYME -> INHIBITOR
IC50
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 1A4
METABOLIC ENZYME -> INHIBITOR
IC50
Structure of PEXIDARTINIB
EXCRETED UNCHANGED
AMOUNT EXCRETED
FECAL
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 1A4
METABOLIC ENZYME -> SUBSTRATE
Structure of PEXIDARTINIB HYDROCHLORIDE
SALT/SOLVATE -> PARENT
Related Record Type Details
Structure of PEXIDARTINIB
ACTIVE MOIETY
Structure of PEXIDARTINIB
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Volume of Distribution PHARMACOKINETIC ORAL ADMINISTRATION

SINGLE DOSE

IN HEALTHY SUBJECTS

Tmax PHARMACOKINETIC IN HEALTHY SUBJECTS

ORAL ADMINISTRATION

SINGLE DOSE

Biological Half-life PHARMACOKINETIC IN HEALTHY SUBJECTS

SINGLE DOSE

ORAL ADMINISTRATION

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