Compound Detail
CHEMBL3989939
LAROTRECTINIB SULFATE 💊 Approved Drug
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💊 Approved Drug
O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1.O=S(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL3989939 |
| Name | LAROTRECTINIB SULFATE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | PXHANKVTFWSDSG-QLOBERJESA-N |
| Therapeutic | ✓ Yes |
| Parent Compound | CHEMBL3889654 |
| Active Moiety | CHEMBL3889654 |
5
Targets
6
Activities
1
Assay Types
5
PK Parameters
11
Publications
4
Known Names
4
Indications
1
Mechanisms
Molecular Properties
428.4
MW (Da)
2.95
ALogP
6
HBA
2
HBD
86.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2018 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Neurotrophic tyrosine kinase receptor inhibitor | INHIBITOR | Neurotrophic tyrosine kinase receptor | ✓ | ✓ |
Indications
Abdominal Neoplasms Neoplasm Metastasis Neoplasms Neoplasms
Activity Summary
IC50 6 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KM12 CHEMBL614709 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 8.7 | 8.5 | 2.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| NT-3 growth factor receptor CHEMBL5608 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4351.0 | ng.hr.mL-1 | Homo sapiens |
| Cmax | 1839.23 | nM | Homo sapiens |
| F | 32.0 | % | Homo sapiens |
| T1/2 | 2.9 | hr | Homo sapiens |
| Tmax | 1.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KM12 | IC50 | = | 1.9 | nM | 8.72 | Growth inhibition of human KM12 cells | 31077998 |
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Inhibition of TRK (unknown origin) | 31077998 |
| High affinity nerve growth factor receptor | IC50 | = | 2.0 | nM | 8.7 | Inhibition of TRKA (unknown origin) assessed as reduction in incorporation of [3... | 31077998 |
| High affinity nerve growth factor receptor | IC50 | = | 5.0 | nM | 8.3 | Inhibition of TrkA (unknown origin) | 34253025 |
| BDNF/NT-3 growth factors receptor | IC50 | = | 5.0 | nM | 8.3 | Inhibition of TrkB (unknown origin) | 34253025 |
| NT-3 growth factor receptor | IC50 | = | 5.0 | nM | 8.3 | Inhibition of TrkC (unknown origin) | 34253025 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31077998 | 10.1016/j.ejmech.2019.04.053 | ADMET | 7 |
| 31077998 | 10.1016/j.ejmech.2019.04.053 | High affinity nerve growth factor receptor | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 31077998 | 10.1016/j.ejmech.2019.04.053 | Unchecked | 1 |
| 31077998 | 10.1016/j.ejmech.2019.04.053 | KM12 | 1 |
| 31077998 | 10.1016/j.ejmech.2019.04.053 | NT-3 growth factor receptor | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 34253025 | 10.1021/acs.jmedchem.1c00712 | High affinity nerve growth factor receptor | 1 |
| 34253025 | 10.1021/acs.jmedchem.1c00712 | BDNF/NT-3 growth factors receptor | 1 |
| 34253025 | 10.1021/acs.jmedchem.1c00712 | NT-3 growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine