Bemcentinib

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ASpike glycoprotein
inhibitor
SARS-CoV-2
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
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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
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

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
PropertyValueSource
Water Solubility0.0081 mg/mLALOGPS
logP5.14ALOGPS
logP6.2Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)11.76Chemaxon
pKa (Strongest Basic)10.55Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area97.78 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity154.89 m3·mol-1Chemaxon
Polarizability59.16 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000290000-4bdfb086320724935b83
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-0030890000-f5b5aa9228a8ae4c679e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000490000-a9ce4713da66152c57ea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-2060980000-1457851218440970db69
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6u-2030920000-9113a4a6fe811dafecf7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0290000000-36423a15c5c131b22a89
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-258.3651929
predicted
DarkChem Lite v0.1.0
[M-H]-217.15607
predicted
DeepCCS 1.0 (2019)
[M+H]+259.3357929
predicted
DarkChem Lite v0.1.0
[M+H]+219.55162
predicted
DeepCCS 1.0 (2019)
[M+Na]+260.7126929
predicted
DarkChem Lite v0.1.0
[M+Na]+225.46414
predicted
DeepCCS 1.0 (2019)

Targets

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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. Binding to human ACE2 receptor and internalization of the virus into the endosomes of the host cell induces conformational changes in the Spike glycoprotein (PubMed:32142651, PubMed:32075877, PubMed:32155444). Uses also human TMPRSS2 for priming in human lung cells which is an essential step for viral entry (PubMed:32142651). Can be alternatively processed by host furin (PubMed:32362314). Proteolysis by cathepsin CTSL may unmask the fusion peptide of S2 and activate membranes fusion within endosomes.
Specific Function
Host cell surface receptor binding
Gene Name
S
Uniprot ID
P0DTC2
Uniprot Name
Spike glycoprotein
Molecular Weight
141177.29 Da
References
  1. 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]

Drug created at October 20, 2016 22:17 / Updated at July 07, 2023 12:10