INCB-9471

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

Identification

Name
INCB-9471
Accession Number
DB12960  (DB05062)
Type
Small Molecule
Groups
Investigational
Description

INCB-9471 is a novel, orally available CCR5 antagonist that is part of a new class of drugs to treat HIV/AIDS. It is a potent, selective inhibitor of the HIV-1 virus.

Structure
Thumb
Synonyms
Not Available
External IDs
INCB-009471 / INCB009471 / INCB9471
Categories
UNII
C5D4W25708
CAS number
869769-98-2
Weight
Average: 559.678
Monoisotopic: 559.313410037
Chemical Formula
C30H40F3N5O2
InChI Key
ZMCJFJZOSKEMOM-DNKZPPIMSA-N
InChI
InChI=1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25+,27+/m0/s1
IUPAC Name
5-{4-[(3S)-4-[(1R,2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carbonyl}-4,6-dimethylpyrimidine
SMILES
CCO[[email protected]@H]1CC2=CC(=CC=C2[[email protected]]1N1CCN(C[[email protected]@H]1C)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C)C(F)(F)F

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action

INCB-9471 is an antagonist of CCR5. It works through a different mechanism of action than currently marketed oral antiviral drugs. Rather than fighting HIV inside a patient's white blood cells, it prevents the virus from entering uninfected cells by blocking its predominant entry route, the CCR5 co-receptor.

TargetActionsOrganism
UC-C chemokine receptor type 5Not AvailableHuman
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
49871007
PubChem Substance
347829100
ChemSpider
26393183
BindingDB
50339033
ChEMBL
CHEMBL1688243

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHuman Immunodeficiency Virus (HIV) Infections1

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 Solubility0.0287 mg/mLALOGPS
logP3.9ALOGPS
logP3.25ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)8.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.8 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity150.36 m3·mol-1ChemAxon
Polarizability59.24 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/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 indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Indanes
Sub Class
Not Available
Direct Parent
Indanes
Alternative Parents
Pyrimidinecarboxylic acids and derivatives / N-acylpiperidines / N-alkylpiperazines / Aralkylamines / Aminopiperidines / Tertiary carboxylic acid amides / Heteroaromatic compounds / Trialkylamines / Amino acids and derivatives / Dialkyl ethers
show 5 more
Substituents
Indane / N-acyl-piperidine / Pyrimidine-5-carboxylic acid or derivatives / 4-aminopiperidine / Aralkylamine / N-alkylpiperazine / 1,4-diazinane / Pyrimidine / Piperidine / Piperazine
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Virus receptor activity
Specific Function
Receptor for a number of inflammatory CC-chemokines including MIP-1-alpha, MIP-1-beta and RANTES and subsequently transduces a signal by increasing the intracellular calcium ion level. May play a r...
Gene Name
CCR5
Uniprot ID
P51681
Uniprot Name
C-C chemokine receptor type 5
Molecular Weight
40523.645 Da

Drug created on October 20, 2016 19:36 / Updated on December 01, 2017 16:35