LAROTRECTINIB

Search structure
Synonyms:
Status: Approved (2018)
Entry Type: Small molecule
Molecule Category: Parent
ATC: L01EX12
UNII: PF9462I9HX

Structure
InChI Key NYNZQNWKBKUAII-KBXCAEBGSA-N
Smile O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
InChI
InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22F2N6O2
Molecular Weight 428.44
AlogP 2.95
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 86.0
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Neurotrophic tyrosine kinase receptor inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 2600 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ack family
- 576-576 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Sev family
- 23.5 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- 0.4-1214 - - 100-100.5
Enzyme Transferase
- - - - 13.68
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -4.85-28.92

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Multiple Myeloma 2 D009101 ClinicalTrials
Thyroid Neoplasms 2 D013964 ClinicalTrials
Diffuse Intrinsic Pontine Glioma 1 D000080443 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 1223403-58-4
ChEMBL CHEMBL3889654
DrugBank DB14723
DrugCentral 5305
FDA SRS PF9462I9HX
Guide to Pharmacology 8909
PubChem 46188928
SureChEMBL SCHEMBL2241012
ZINC ZINC000118399834
CONTENTS