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

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

External Links

PubChem Compound: 16045418
PubChem Substance: 99444931
ChemSpider: 13173831
ChEMBL: CHEMBL489586
ZINC: ZINC000034891728
PDBe Ligand: R8E

PDB Entries

3drp / 3drr

Clinical Trials

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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

Property	Value	Source
Water Solubility	0.00691 mg/mL	ALOGPS
logP	4.73	ALOGPS
logP	4.42	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.52	Chemaxon
pKa (Strongest Basic)	1.28	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	109.84 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	111.01 m³·mol^-1	Chemaxon
Polarizability	41.36 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.9962
Blood Brain Barrier	+	0.954
Caco-2 permeable	-	0.5712
P-glycoprotein substrate	Non-substrate	0.6554
P-glycoprotein inhibitor I	Non-inhibitor	0.8477
P-glycoprotein inhibitor II	Non-inhibitor	0.5754
Renal organic cation transporter	Non-inhibitor	0.5859
CYP450 2C9 substrate	Non-substrate	0.8845
CYP450 2D6 substrate	Non-substrate	0.8139
CYP450 3A4 substrate	Non-substrate	0.5
CYP450 1A2 substrate	Inhibitor	0.8125
CYP450 2C9 inhibitor	Non-inhibitor	0.6806
CYP450 2D6 inhibitor	Non-inhibitor	0.6297
CYP450 2C19 inhibitor	Inhibitor	0.5262
CYP450 3A4 inhibitor	Inhibitor	0.9383
CYP450 inhibitory promiscuity	High CYP Inhibitory Promiscuity	0.8692
Ames test	AMES toxic	0.5068
Carcinogenicity	Non-carcinogens	0.8754
Biodegradation	Not ready biodegradable	1.0
Rat acute toxicity	2.4889 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.6096
hERG inhibition (predictor II)	Non-inhibitor	0.7833

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900300000-4fab3c1c736f9b6d0d44
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0020900000-57fc0329c6ab6fc36d3b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9040100000-12ddd92937374a16ec88
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900300000-9f412bd2a49c392ea143
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-556b58f66fd2a38f2825
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gdl-1529300000-7ad1013d2f3954a47745
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[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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Details1. Gag-Pol polyprotein

Kind: Protein
Organism: Not Available
Pharmacological action: Unknown

General Function: Gag-Pol polyprotein Mediates, with Gag polyprotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shut off translation.
Specific Function: aspartic-type endopeptidase activity
Gene Name: gag-pol
Uniprot ID: P04585
Uniprot Name: Gag-Pol polyprotein
Molecular Weight: 162041.05 Da

References

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

MK-4965

Identification

Structure for MK-4965 (DB08460)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References