NAV

1-(2-{[(6-amino-2-methylpyridin-3-yl)methyl]amino}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol

Identification

Generic Name
1-(2-{[(6-amino-2-methylpyridin-3-yl)methyl]amino}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol
DrugBank Accession Number
DB07515
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 457.948
Monoisotopic: 457.216842734
Chemical Formula
C20H30ClF2N7O
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
UProthrombinNot AvailableHumans
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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MQHPMJMCBRFLML-GGZDVPIDSA-N
InChI
InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13?,14?,17-,19?/m1/s1
IUPAC Name
1-[2-({[(6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-1,2-dihydropyrazin-2-ol
SMILES
CC1N[C@@H](N)CCC1CNCCN1C(O)C(NCC(F)(F)C2=CC=CC=N2)=NC=C1Cl

References

General References
Not Available
PubChem Compound
131704304
PubChem Substance
99443986
PDBe Ligand
C1D
PDB Entries
2bxu

Clinical Trials

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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 Solubility0.078 mg/mLALOGPS
logP0.85ALOGPS
logP0.95Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.14Chemaxon
pKa (Strongest Basic)9.18Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area110.83 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity124.77 m3·mol-1Chemaxon
Polarizability45.89 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7671
Blood Brain Barrier-0.8041
Caco-2 permeable-0.6267
P-glycoprotein substrateSubstrate0.9259
P-glycoprotein inhibitor INon-inhibitor0.5778
P-glycoprotein inhibitor IINon-inhibitor0.6266
Renal organic cation transporterNon-inhibitor0.5779
CYP450 2C9 substrateNon-substrate0.5817
CYP450 2D6 substrateNon-substrate0.7699
CYP450 3A4 substrateSubstrate0.5532
CYP450 1A2 substrateNon-inhibitor0.7363
CYP450 2C9 inhibitorNon-inhibitor0.7513
CYP450 2D6 inhibitorNon-inhibitor0.7729
CYP450 2C19 inhibitorNon-inhibitor0.7141
CYP450 3A4 inhibitorNon-inhibitor0.7034
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8962
Ames testNon AMES toxic0.6028
CarcinogenicityNon-carcinogens0.9064
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6903 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9041
hERG inhibition (predictor II)Inhibitor0.771
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/MSsplash10-0a4i-0000900000-c669b2f344002365935b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5i-5010900000-3cc380c601dff81a8bf4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-0302900000-32d822d89e45823be6db
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-5020900000-b584d7e4408636c34467
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06tr-2900500000-08102b942f9bd469ddb0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9170200000-7ab54c3c1474bb2e8605
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]-194.04921
predicted
DeepCCS 1.0 (2019)
[M+H]+196.44478
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.35732
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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 21:23 / Updated at June 12, 2020 16:52