MK-4965

Identification

Generic Name
MK-4965
DrugBank Accession Number
DB08460
Background

MK-4965 is an HIV-1 reverse transcriptase inhibitor.

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 426.256
Monoisotopic: 425.044630099
Chemical Formula
C20H13Cl2N5O2
Synonyms
Not Available
External IDs
  • MK-4965

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylethers
Direct Parent
Diphenylethers
Alternative Parents
Diarylethers / Pyrazolopyridines / Benzonitriles / Phenol ethers / Phenoxy compounds / Chlorobenzenes / Alkyl aryl ethers / Aminopyridines and derivatives / Imidolactams / Aryl chlorides
show 8 more
Substituents
Alkyl aryl ether / Amine / Aminopyridine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzonitrile / Carbonitrile
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Z8856WDK9S
CAS number
920035-77-4
InChI Key
KXDIHAQCVNNLIB-UHFFFAOYSA-N
InChI
InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)
IUPAC Name
3-[5-({6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl}methoxy)-2-chlorophenoxy]-5-chlorobenzonitrile
SMILES
NC1=CC=C2C(COC3=CC=C(Cl)C(OC4=CC(=CC(Cl)=C4)C#N)=C3)=NNC2=N1

References

General References
Not Available
PubChem Compound
16045418
PubChem Substance
99444931
ChemSpider
13173831
ChEMBL
CHEMBL489586
ZINC
ZINC000034891728
PDBe Ligand
R8E
PDB Entries
3drp / 3drr

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00691 mg/mLALOGPS
logP4.73ALOGPS
logP4.42Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)10.52Chemaxon
pKa (Strongest Basic)1.28Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area109.84 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity111.01 m3·mol-1Chemaxon
Polarizability41.36 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9962
Blood Brain Barrier+0.954
Caco-2 permeable-0.5712
P-glycoprotein substrateNon-substrate0.6554
P-glycoprotein inhibitor INon-inhibitor0.8477
P-glycoprotein inhibitor IINon-inhibitor0.5754
Renal organic cation transporterNon-inhibitor0.5859
CYP450 2C9 substrateNon-substrate0.8845
CYP450 2D6 substrateNon-substrate0.8139
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateInhibitor0.8125
CYP450 2C9 inhibitorNon-inhibitor0.6806
CYP450 2D6 inhibitorNon-inhibitor0.6297
CYP450 2C19 inhibitorInhibitor0.5262
CYP450 3A4 inhibitorInhibitor0.9383
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8692
Ames testAMES toxic0.5068
CarcinogenicityNon-carcinogens0.8754
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4889 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6096
hERG inhibition (predictor II)Non-inhibitor0.7833
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900300000-4fab3c1c736f9b6d0d44
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0020900000-57fc0329c6ab6fc36d3b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9040100000-12ddd92937374a16ec88
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900300000-9f412bd2a49c392ea143
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-556b58f66fd2a38f2825
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gdl-1529300000-7ad1013d2f3954a47745
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]-190.58324
predicted
DeepCCS 1.0 (2019)
[M+H]+192.94125
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.37767
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P04585
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
162041.05 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52