e-Drug3D

2110

REPOTRECTINIB

INN
REPOTRECTINIB

cas 1802220-02-5

CLASS

ANTINEOPLASTIC
TREATMENT OF ROS1-POSITIVE NON-SMALL CELL LUNG CANCER
INHIBITOR OF PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ROS1 (ROS1) AND OF THE TROPOMYOSIN RECEPTOR TYROSINE KINASES (TRKS) TRKA, TRKB, AND TRKC

ROUTE (list)

ORAL

ATC code

L01EX28

PK parameters

F 45.7 PERCENT
Tmax 2.5 HOUR
Cmax 2 MICROMOLAR
VD 432 LITER
Cl 15.9 LITER / HOUR
PPB 95.4 PERCENT
t1/2 50.6 HOUR

Target

TARGET TYROSINE-PROTEIN KINASE ROS1

PDB
7VKN (CRYSTAL STRUCTURE OF TRKA (G595R) KINASE WITH REPOTRECTINIB)

Ligand code = 7GI (link to the list of PDB complexes)

Download experimental 3D coordinates of 7GI with added hydrogens

DrugCentral

Download SDF file

1,15-Etheno-1H-pyrazolo[4,3-f][1,4,8,10]benzoxatriazacyclotridecin-4(5H)-one, 11-fluoro-6,7,13,14-tetrahydro-7,13-dimethyl-, (7S,13R)- (ACI)

Formula:
C18H18FN5O2

Calculated chemical properties:

MW 355.37
NB_atoms 26
XLogP 2.55
PSA 66.046
NB_HD 2
NB_HA 7
fsp3 0.28
Lipinski(0=no;1=yes) 1

FDA
NDA 218213 (label) INN (REPOTRECTINIB) AUGTYRO (BRISTOL) APPROVAL= AP YEAR= 2023 NEWMOLECULARENTITY