NAV

4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine

Identification

Generic Name
4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
DrugBank Accession Number
DB08194
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 181.258
Monoisotopic: 181.067368057
Chemical Formula
C8H11N3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHeat shock protein HSP 90-alphaNot 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
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyranopyridines. These are polycyclic aromatic compounds containing a pyran ring fused to a pyridine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyranopyridines
Sub Class
Not Available
Direct Parent
Pyranopyridines
Alternative Parents
Aminopyrimidines and derivatives / Pyridines and derivatives / Heteroaromatic compounds / Dialkylthioethers / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Dialkylthioether / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
AN8UFC8Y2Y
CAS number
Not Available
InChI Key
ONZWAEXRMZGFAN-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)
IUPAC Name
4-methyl-5H,7H,8H-thiopyrano[4,3-d]pyrimidin-2-amine
SMILES
CC1=NC(N)=NC2=C1CSCC2

References

General References
Not Available
PubChem Compound
2726820
PubChem Substance
99444665
ChemSpider
2008878
ZINC
ZINC000000077255
PDBe Ligand
MO8
PDB Entries
3ft5

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 Solubility4.41 mg/mLALOGPS
logP1.04ALOGPS
logP0.87Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)16.92Chemaxon
pKa (Strongest Basic)4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area51.8 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity52.24 m3·mol-1Chemaxon
Polarizability19.28 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.996
Blood Brain Barrier+0.9527
Caco-2 permeable-0.5238
P-glycoprotein substrateSubstrate0.7196
P-glycoprotein inhibitor INon-inhibitor0.8372
P-glycoprotein inhibitor IINon-inhibitor0.9471
Renal organic cation transporterInhibitor0.6368
CYP450 2C9 substrateNon-substrate0.8164
CYP450 2D6 substrateNon-substrate0.7877
CYP450 3A4 substrateNon-substrate0.6768
CYP450 1A2 substrateNon-inhibitor0.5052
CYP450 2C9 inhibitorNon-inhibitor0.9011
CYP450 2D6 inhibitorNon-inhibitor0.8574
CYP450 2C19 inhibitorNon-inhibitor0.8082
CYP450 3A4 inhibitorNon-inhibitor0.9746
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7475
Ames testAMES toxic0.5678
CarcinogenicityNon-carcinogens0.9615
BiodegradationNot ready biodegradable0.9956
Rat acute toxicity2.7520 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7588
hERG inhibition (predictor II)Non-inhibitor0.5533
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details1. Heat shock protein HSP 90-alpha
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tpr domain binding
Specific Function
Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Under...
Gene Name
HSP90AA1
Uniprot ID
P07900
Uniprot Name
Heat shock protein HSP 90-alpha
Molecular Weight
84659.015 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 21:29 / Updated at June 12, 2020 16:52