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

Identification
NameINCB-9471
Accession NumberDB12960  (DB05062)
TypeSmall Molecule
GroupsInvestigational
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
SynonymsNot Available
External IDs INCB-009471 / INCB009471 / INCB9471
Product Ingredients Not Available
ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIIC5D4W25708
CAS number869769-98-2
WeightAverage: 559.678
Monoisotopic: 559.313410037
Chemical FormulaC30H40F3N5O2
InChI KeyZMCJFJZOSKEMOM-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[C@@H]1CC2=CC(=CC=C2[[email protected]]1N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C)C(F)(F)F
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot 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.

TargetKindPharmacological actionActionsOrganismUniProt ID
C-C chemokine receptor type 5ProteinunknownNot AvailableHumanP51681 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHuman Immunodeficiency Virus (HIV) Infections1
Properties
StateNot Available
Experimental PropertiesNot 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 featuresNot Available
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassNot Available
Direct ParentIndanes
Alternative ParentsPyrimidinecarboxylic acids and derivatives / N-acylpiperidines / N-alkylpiperazines / Aralkylamines / Aminopiperidines / Tertiary carboxylic acid amides / Heteroaromatic compounds / Trialkylamines / Amino acids and derivatives / Dialkyl ethers
SubstituentsIndane / N-acyl-piperidine / Pyrimidine-5-carboxylic acid or derivatives / 4-aminopiperidine / Aralkylamine / N-alkylpiperazine / 1,4-diazinane / Pyrimidine / Piperidine / Piperazine
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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 role in the control of granulocytic lineage proliferation or differentiation. Acts as a coreceptor (CD4 being the primary receptor) for HIV-1 R5 isolates.(Microbial infection) Acts as a receptor for hu...
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 June 11, 2017 21:38