NAV

2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE

Identification

Generic Name
2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE
DrugBank Accession Number
DB08789
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 367.253
Monoisotopic: 366.01088713
Chemical Formula
C15H12Cl2N4OS
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
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 phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Phenylpyrimidines
Alternative Parents
Thienopyrimidines / Pyrimidinecarboxamides / Thiophene carboxamides / 2,3,5-trisubstituted thiophenes / 2-heteroaryl carboxamides / Dichlorobenzenes / Aminopyrimidines and derivatives / Aryl chlorides / Heteroaromatic compounds / Secondary carboxylic acid amides
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Substituents
1,3-dichlorobenzene / 2,3,5-trisubstituted thiophene / 2-heteroaryl carboxamide / 4-phenylpyrimidine / 5-phenylpyrimidine / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride
show 25 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
YPEOXUOUTBMBCX-UHFFFAOYSA-N
InChI
InChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)
IUPAC Name
2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILES
CCNC(=O)C1=CC2=C(N=C(N)N=C2S1)C1=C(Cl)C=C(Cl)C=C1

References

General References
Not Available
PubChem Compound
44129601
PubChem Substance
99445260
ChemSpider
24628301
BindingDB
33233
ChEMBL
CHEMBL563168
ZINC
ZINC000036966108
PDBe Ligand
ZZ6
PDB Entries
2wi6

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 Solubility0.00275 mg/mLALOGPS
logP3.76ALOGPS
logP3.95Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)13.9Chemaxon
pKa (Strongest Basic)2.31Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area80.9 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity93.54 m3·mol-1Chemaxon
Polarizability36.01 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8815
Caco-2 permeable-0.6063
P-glycoprotein substrateNon-substrate0.6127
P-glycoprotein inhibitor INon-inhibitor0.6974
P-glycoprotein inhibitor IINon-inhibitor0.5448
Renal organic cation transporterNon-inhibitor0.7826
CYP450 2C9 substrateNon-substrate0.8397
CYP450 2D6 substrateNon-substrate0.8518
CYP450 3A4 substrateNon-substrate0.5244
CYP450 1A2 substrateInhibitor0.8371
CYP450 2C9 inhibitorInhibitor0.5587
CYP450 2D6 inhibitorNon-inhibitor0.849
CYP450 2C19 inhibitorInhibitor0.747
CYP450 3A4 inhibitorNon-inhibitor0.6426
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8403
Ames testNon AMES toxic0.6307
CarcinogenicityNon-carcinogens0.7973
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6425 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9873
hERG inhibition (predictor II)Non-inhibitor0.615
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-MSsplash10-00fr-2109000000-022583025747a627e72e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-4cda0e10e393b1bb1830
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0019000000-3a9763a474300515d392
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-0d4049dae50124c3dc6e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-8089000000-7ad4c8902a1dc3f5fade
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0429000000-10103343b08942921819
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9150000000-1b198ef5444c877376e5
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]-175.26437
predicted
DeepCCS 1.0 (2019)
[M+H]+177.62238
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.60545
predicted
DeepCCS 1.0 (2019)

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 21:34 / Updated at June 12, 2020 16:52