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BMS-817399

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

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Data Packages
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Identification

Generic Name
BMS-817399
DrugBank Accession Number
DB14941
Background

BMS-817399 is under investigation in clinical trial NCT01404585 (Proof-of-Concept Study With BMS-817399 to Treat Moderate to Severe Rheumatoid Arthritis).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 454.01
Monoisotopic: 453.2394344
Chemical Formula
C23H36ClN3O4
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
TargetActionsOrganism
AC-C chemokine receptor type 1
modulator
Humans
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
AKQ3X6FEH0
CAS number
1202400-18-7
InChI Key
GTDPZONCGOCXOD-JPYJTQIMSA-N
InChI
InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/m1/s1
IUPAC Name
1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-hydroxy-2-methylpropyl)urea
SMILES
CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(C2=CC=C(Cl)C=C2)C(C)(C)C1

References

General References
Not Available
ChemSpider
58117293
BindingDB
50056504
ChEMBL
CHEMBL3334824

Clinical Trials

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2CompletedTreatmentRheumatoid Arthritis1somestatusstop 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 Solubility0.128 mg/mLALOGPS
logP2.56ALOGPS
logP2.21Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)13.57Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area101.9 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity121.27 m3·mol-1Chemaxon
Polarizability49.51 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-00dr-2027900000-d6cf5f56b8b3f024e154
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f79-1029700000-3390ed09414379e2e6b8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-5349300000-62f265a57daf8f8acf05
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gbi-0029100000-d155ad3cbb136b881201
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-5496100000-a1c9453c9e97c1353588
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zgl-9016000000-5f2769811a387b9b3291
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. C-C chemokine receptor type 1
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Modulator
General Function
Chemokine receptor that plays a crucial role in regulating immune cell migration, inflammation, and immune responses (PubMed:14991608). Contributes to the inflammatory response by recruiting immune cells, such as monocytes, macrophages, T-cells, and dendritic cells, to sites of inflammation for the clearance of pathogens and the resolution of tissue damage. When activated by its ligands including CCL3, CCL5-9, CCL13-16 and CCL23, triggers a signaling cascade within immune cells, leading to their migration towards the source of the chemokine (PubMed:15905581). For example, mediates neutrophil migration after activation by CCL3 leading to the sequential release of TNF-alpha and leukotriene B4 (By similarity). Mediates also monocyte migration upon CXCL4 binding (PubMed:29930254). Activation by CCL5 results in neuroinflammation through the ERK1/2 signaling pathway (By similarity)
Specific Function
C-C chemokine binding
Gene Name
CCR1
Uniprot ID
P32246
Uniprot Name
C-C chemokine receptor type 1
Molecular Weight
41172.19 Da
References
  1. 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 May 20, 2019 14:36 / Updated at August 26, 2024 19:23