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BMS-394136

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
BMS-394136
DrugBank Accession Number
DB12067
Background

BMS-394136 has been used in trials studying the diagnostic of Heart Diseases.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 471.36
Monoisotopic: 470.1076449
Chemical Formula
C24H21Cl2FN4O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolidines
Sub Class
Phenylpyrrolidines
Direct Parent
Phenylpyrrolidines
Alternative Parents
Pyrazolopyrimidines / Dichlorobenzenes / N-acylpyrrolidines / Fluorobenzenes / Pyrimidines and pyrimidine derivatives / Aryl fluorides / Aryl chlorides / Vinylogous amides / Pyrazoles / Heteroaromatic compounds
show 9 more
Substituents
1,2-dichlorobenzene / 2-phenylpyrrolidine / Amine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
M694U7167K
CAS number
343246-73-1
InChI Key
LADJRPDOKVCQCG-NZQKXSOJSA-N
InChI
InChI=1S/C24H21Cl2FN4O/c1-14-22(24(32)30-12-2-3-20(30)15-4-7-17(27)8-5-15)23(31-21(29-14)10-11-28-31)16-6-9-18(25)19(26)13-16/h4-11,13,20,23,29H,2-3,12H2,1H3/t20-,23+/m0/s1
IUPAC Name
(2S)-1-[(7R)-7-(3,4-dichlorophenyl)-5-methyl-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-(4-fluorophenyl)pyrrolidine
SMILES
CC1=C([C@H](N2N=CC=C2N1)C1=CC=C(Cl)C(Cl)=C1)C(=O)N1CCC[C@H]1C1=CC=C(F)C=C1

References

General References
Not Available
PubChem Compound
11583651
PubChem Substance
347828376
ChemSpider
24653256
ChEMBL
CHEMBL602070
ZINC
ZINC000035862906

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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1CompletedDiagnosticCardiovascular Disease (CVD)1somestatusstop reasonjust 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
PropertyValueSource
Water Solubility0.00355 mg/mLALOGPS
logP5.32ALOGPS
logP4.57Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)15.23Chemaxon
pKa (Strongest Basic)3.45Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area50.16 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity136.65 m3·mol-1Chemaxon
Polarizability46.66 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
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/MSsplash10-00di-0002900000-609a3eb27a0224e2893c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0012900000-bb476315774fcb5949c1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0711900000-f27c8e8048dc200d1fb6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1192400000-da46d37f71a3fbefeb22
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08mi-1933300000-07a7db5ea04b0bcdeded
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9755500000-ee8220b71e541e3a37fd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-199.06505
predicted
DeepCCS 1.0 (2019)
[M+H]+201.46062
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.37315
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:17 / Updated at June 12, 2020 16:53