Bemcentinib
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
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Identification
- Generic Name
- Bemcentinib
- DrugBank Accession Number
- DB12411
- Background
Bemcentinib has been investigated for the treatment of Non-Small Cell Lung Cancer.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 506.658
Monoisotopic: 506.290643127 - Chemical Formula
- C30H34N8
- Synonyms
- (S)-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-(7-(pyrrolidin-1-yl)- 6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-1,2,4-triazole-3,5-diamine
- Bemcentinib
- External IDs
- BGB-324
- BGB324
- R428
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ASpike glycoprotein inhibitorSARS-CoV-2 ATyrosine-protein kinase receptor UFO inhibitorHumans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Aralkylamines
- Alternative Parents
- Pyridazines and derivatives / N-alkylpyrrolidines / Benzenoids / Triazoles / Heteroaromatic compounds / Trialkylamines / Secondary amines / Azacyclic compounds / Primary amines / Hydrocarbon derivatives
- Substituents
- 1,2,4-triazole / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / N-alkylpyrrolidine / Organoheterocyclic compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 0ICW2LX8AS
- CAS number
- 1037624-75-1
- InChI Key
- KXMZDGSRSGHMMK-VWLOTQADSA-N
- InChI
- InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1
- IUPAC Name
- 1-{3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-yl}-N3-[(7S)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1H-1,2,4-triazole-3,5-diamine
- SMILES
- NC1=NC(NC2=CC=C3CC[C@@H](CCC3=C2)N2CCCC2)=NN1C1=CC2=C(N=N1)C1=CC=CC=C1CCC2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46215462
- PubChem Substance
- 347828656
- ChemSpider
- 28637805
- BindingDB
- 50172079
- ChEMBL
- CHEMBL3809489
- ZINC
- ZINC000051951669
- PDBe Ligand
- Q8U
- Wikipedia
- Bemcentinib
- PDB Entries
- 8ba3 / 8ba4
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data2 Active Not Recruiting Treatment Malignant Pleural Mesothelioma (MPM) 1 somestatus stop reason just information to hide 2 Completed Treatment Acute Myeloid Leukemia / High-risk Myelodysplastic Syndrome (MDS) / Low Risk Myelodysplastic Syndromes 1 somestatus stop reason just information to hide 2 Completed Treatment Adenocarcinoma of the Lung / Metastatic Lung Cancer / Stage IV Non-small Cell Lung Cancer (NSCLC) 1 somestatus stop reason just information to hide 2 Completed Treatment Coronavirus Disease 2019 (COVID‑19) 1 somestatus stop reason just information to hide 2 Terminated Treatment Inflammatory carcinoma of breast stage IV / Triple-Negative Breast Cancer 1 somestatus stop reason just information to hide
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0081 mg/mL ALOGPS logP 5.14 ALOGPS logP 6.2 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 11.76 Chemaxon pKa (Strongest Basic) 10.55 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 97.78 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 154.89 m3·mol-1 Chemaxon Polarizability 59.16 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 258.3651929 predictedDarkChem Lite v0.1.0 [M-H]- 217.15607 predictedDeepCCS 1.0 (2019) [M+H]+ 259.3357929 predictedDarkChem Lite v0.1.0 [M+H]+ 219.55162 predictedDeepCCS 1.0 (2019) [M+Na]+ 260.7126929 predictedDarkChem Lite v0.1.0 [M+Na]+ 225.46414 predictedDeepCCS 1.0 (2019)
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsSpike glycoprotein
- Kind
- Protein
- Organism
- SARS-CoV-2
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Spike protein S1 Attaches the virion to the cell membrane by interacting with host receptor, initiating the infection. The major receptor is host ACE2 (PubMed:32142651, PubMed:32155444, PubMed:33607086). When S2/S2' has been cleaved, binding to the receptor triggers direct fusion at the cell membrane (PubMed:34561887). When S2/S2' has not been cleaved, binding to the receptor results in internalization of the virus by endocytosis leading to fusion of the virion membrane with the host endosomal membrane (PubMed:32075877, PubMed:32221306). Alternatively, may use NRP1/NRP2 (PubMed:33082294, PubMed:33082293) and integrin as entry receptors (PubMed:35150743). The use of NRP1/NRP2 receptors may explain the tropism of the virus in human olfactory epithelial cells, which express these molecules at high levels but ACE2 at low levels (PubMed:33082293). The stalk domain of S contains three hinges, giving the head unexpected orientational freedom (PubMed:32817270).
- Specific Function
- host cell surface receptor binding
- Gene Name
- S
- Uniprot ID
- P0DTC2
- Uniprot Name
- Spike glycoprotein
- Molecular Weight
- 141177.29 Da
References
- Wilkinson T, Dixon R, Page C, Carroll M, Griffiths G, Ho LP, De Soyza A, Felton T, Lewis KE, Phekoo K, Chalmers JD, Gordon A, McGarvey L, Doherty J, Read RC, Shankar-Hari M, Martinez-Alier N, O'Kelly M, Duncan G, Walles R, Sykes J, Summers C, Singh D: ACCORD: A Multicentre, Seamless, Phase 2 Adaptive Randomisation Platform Study to Assess the Efficacy and Safety of Multiple Candidate Agents for the Treatment of COVID-19 in Hospitalised Patients: A structured summary of a study protocol for a randomised controlled trial. Trials. 2020 Jul 31;21(1):691. doi: 10.1186/s13063-020-04584-9. [Article]
2. DetailsTyrosine-protein kinase receptor UFO
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Receptor tyrosine kinase that transduces signals from the extracellular matrix into the cytoplasm by binding growth factor GAS6 and which is thus regulating many physiological processes including cell survival, cell proliferation, migration and differentiation. Ligand binding at the cell surface induces dimerization and autophosphorylation of AXL. Following activation by ligand, AXL binds and induces tyrosine phosphorylation of PI3-kinase subunits PIK3R1, PIK3R2 and PIK3R3; but also GRB2, PLCG1, LCK and PTPN11. Other downstream substrate candidates for AXL are CBL, NCK2, SOCS1 and TNS2. Recruitment of GRB2 and phosphatidylinositol 3 kinase regulatory subunits by AXL leads to the downstream activation of the AKT kinase. GAS6/AXL signaling plays a role in various processes such as endothelial cell survival during acidification by preventing apoptosis, optimal cytokine signaling during human natural killer cell development, hepatic regeneration, gonadotropin-releasing hormone neuron survival and migration, platelet activation, or regulation of thrombotic responses. Also plays an important role in inhibition of Toll-like receptors (TLRs)-mediated innate immune response
- Specific Function
- ATP binding
- Gene Name
- AXL
- Uniprot ID
- P30530
- Uniprot Name
- Tyrosine-protein kinase receptor UFO
- Molecular Weight
- 98335.965 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at October 20, 2016 22:17 / Updated at August 26, 2024 19:23