BI 2536

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

Identification

Generic Name
BI 2536
DrugBank Accession Number
DB16107
Background

BI 2536 is under investigation in clinical trial NCT00376623 (Efficacy and Safety of BI 2536 in Advanced or Metastatic Non Small Cell Lung Cancer).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 521.666
Monoisotopic: 521.311438144
Chemical Formula
C28H39N7O3
Synonyms
Not Available
External IDs
  • BI 2536
  • BI-2536

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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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

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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
4LJG22T9C6
CAS number
755038-02-9
InChI Key
XQVVPGYIWAGRNI-JOCHJYFZSA-N
InChI
InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
IUPAC Name
4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILES
CC[C@H]1N(C2CCCC2)C2=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=NC=C2N(C)C1=O

References

General References
Not Available
ChemSpider
9539348
ChEMBL
CHEMBL513909
ZINC
ZINC000013986815
PDBe Ligand
R78
PDB Entries
2rku / 4i5m / 4o74 / 4ogi / 4py6 / 5c8g / 5tcm / 5vbq / 6bqq / 6cw0
show 6 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAcute Myeloid Leukemia1
2CompletedTreatmentBreast Cancer / Endometrial Cancer / Head And Neck Cancer / Melanoma / Ovarian Cancer / Sarcomas1
2CompletedTreatmentNeoplasms of the Prostate1
2CompletedTreatmentNon-Small Cell Lung Carcinoma1
2CompletedTreatmentPancreatic Neoplasms1

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 Solubility0.0198 mg/mLALOGPS
logP3.56ALOGPS
logP3.06Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.25Chemaxon
pKa (Strongest Basic)8.57Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area102.93 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity148.64 m3·mol-1Chemaxon
Polarizability58.88 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-00di-0000290000-6bab2455f62110ccbc22
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1000590000-476ba9187a50dd75a3d6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000090000-78e5656b91e5dedb4a1a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03k9-1603690000-f752ae6a5f92c26fd9cc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-4204920000-227582e8008f0054b8b0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0g4i-0031910000-21b957592d0e34d4d8b3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-229.5583245
predicted
DarkChem Lite v0.1.0
[M-H]-215.31044
predicted
DeepCCS 1.0 (2019)
[M+H]+229.9965245
predicted
DarkChem Lite v0.1.0
[M+H]+217.70598
predicted
DeepCCS 1.0 (2019)
[M+Na]+229.9405245
predicted
DarkChem Lite v0.1.0
[M+Na]+223.61853
predicted
DeepCCS 1.0 (2019)

Drug created at December 15, 2020 18:05 / Updated at December 20, 2020 03:37