LAROTRECTINIB

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Synonyms
Status
Molecule Category Free-form
ATC L01EX12
UNII PF9462I9HX

Structure

InChI Key NYNZQNWKBKUAII-KBXCAEBGSA-N
Smiles 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

Mechanism of Action Action Reference
Neurotrophic tyrosine kinase receptor inhibitor INHIBITOR PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- 1.2-237.4 - - 100.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.2-237.4 - - 100.5
Mus musculus
- 1-586 - - -

Cross References

Resources Reference
ChEMBL CHEMBL3889654
DrugBank DB14723
DrugCentral 5305
FDA SRS PF9462I9HX
Guide to Pharmacology 8909
PubChem 46188928
SureChEMBL SCHEMBL2241012
ZINC ZINC000118399834
CONTENTS