R-428

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

Identification

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Name
R-428
Accession Number
DB12411
Type
Small Molecule
Groups
Investigational
Description

BGB324 has been investigated for the treatment of Non-Small Cell Lung Cancer.

Structure
Thumb
Synonyms
Not Available
External IDs
BGB-324 / R428
Categories
Not Available
UNII
0ICW2LX8AS
CAS number
1037624-75-1
Weight
Average: 506.658
Monoisotopic: 506.290643127
Chemical Formula
C30H34N8
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46215462
PubChem Substance
347828656
ChemSpider
28637805
BindingDB
50172079
ChEMBL
CHEMBL3809489

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1RecruitingTreatmentNon-Small Cell Lung Carcinoma (NSCLC)1
1, 2RecruitingTreatmentLeukemia Acute Myeloid Leukemia (AML) / Myelodysplastic Syndromes1
1, 2RecruitingTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)1
1, 2RecruitingTreatmentMelanoma1

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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Aralkylamine / Pyridazine / N-alkylpyrrolidine / Benzenoid / Azole / Pyrrolidine / 1,2,4-triazole / Heteroaromatic compound / Tertiary aliphatic amine / Tertiary amine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:17 / Updated on June 04, 2019 07:38