NAV

N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE

Identification

Generic Name
N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE
DrugBank Accession Number
DB07128
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 344.842
Monoisotopic: 344.151622409
Chemical Formula
C17H21ClN6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Triazolopyrimidines
Sub Class
Not Available
Direct Parent
Triazolopyrimidines
Alternative Parents
Aniline and substituted anilines / Toluenes / Secondary alkylarylamines / Chlorobenzenes / Aminopyrimidines and derivatives / Aryl chlorides / Triazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds
show 2 more
Substituents
1,2,4-triazole / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZTYBIJUAAWLJNU-UHFFFAOYSA-N
InChI
InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)
IUPAC Name
N7-butyl-N2-(5-chloro-2-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
SMILES
CCCCNC1=CC(C)=NC2=NC(NC3=CC(Cl)=CC=C3C)=NN12

References

General References
Not Available
PubChem Compound
5287523
PubChem Substance
99443599
ChemSpider
4449884
BindingDB
50172825
ChEMBL
CHEMBL380589
ZINC
ZINC000028528950
PDBe Ligand
501
PDB Entries
1zgv

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility0.00648 mg/mLALOGPS
logP4.45ALOGPS
logP4.47Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)10.04Chemaxon
pKa (Strongest Basic)-0.0047Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area67.14 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity109.8 m3·mol-1Chemaxon
Polarizability38.11 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7643
Caco-2 permeable-0.5067
P-glycoprotein substrateSubstrate0.7013
P-glycoprotein inhibitor IInhibitor0.535
P-glycoprotein inhibitor IIInhibitor0.6435
Renal organic cation transporterNon-inhibitor0.5615
CYP450 2C9 substrateNon-substrate0.8716
CYP450 2D6 substrateNon-substrate0.7843
CYP450 3A4 substrateSubstrate0.6122
CYP450 1A2 substrateInhibitor0.666
CYP450 2C9 inhibitorNon-inhibitor0.6495
CYP450 2D6 inhibitorNon-inhibitor0.5304
CYP450 2C19 inhibitorInhibitor0.5579
CYP450 3A4 inhibitorInhibitor0.6864
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6133
Ames testNon AMES toxic0.6357
CarcinogenicityNon-carcinogens0.7288
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6780 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5742
hERG inhibition (predictor II)Non-inhibitor0.6734
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/MSsplash10-0002-0009000000-5e0ddacab9564d5fa4fa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0339000000-bbdf3a1f6491d721d269
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-4392a2e86e679b42b32f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-1159000000-a22729af5ecd1ae0252c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gbj-0594000000-2b717ba3539576ed7317
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9412000000-c3755db00e1ca54b8ef4
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]-182.38069
predicted
DeepCCS 1.0 (2019)
[M+H]+184.7387
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.83182
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 21:19 / Updated at June 12, 2020 16:52