NAV

(5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC

Identification

Generic Name
(5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC
DrugBank Accession Number
DB07654
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 345.3945
Monoisotopic: 345.147726867
Chemical Formula
C21H19N3O2
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
USerine/threonine-protein kinase Chk1Not 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 2,3-diphenylfurans. These are organic heterocyclic compounds that contain a furan ring substituted with a phenyl group only the C2- and C3-positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Furans
Sub Class
Diphenylfurans
Direct Parent
2,3-diphenylfurans
Alternative Parents
Furo[2,3-d]pyrimidines / Dialkylarylamines / Aminopyrimidines and derivatives / Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Alkanolamines / Primary alcohols
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Substituents
2,3-diphenylfuran / Alcohol / Alkanolamine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Furo[2,3-d]pyrimidine / Heteroaromatic compound
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
ethanolamines, furopyrimidine (CHEBI:42016)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VDJWWYRYKMXMKA-UHFFFAOYSA-N
InChI
InChI=1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3
IUPAC Name
2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}(methyl)amino)ethan-1-ol
SMILES
CN(CCO)C1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
4369432
PubChem Substance
99444125
ChemSpider
3571994
BindingDB
14801
ChEMBL
CHEMBL364811
ZINC
ZINC000006379141
PDBe Ligand
DFY
PDB Entries
2brg

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 Solubility0.0735 mg/mLALOGPS
logP3.44ALOGPS
logP3.8Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)15.58Chemaxon
pKa (Strongest Basic)2.94Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area62.39 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity102.7 m3·mol-1Chemaxon
Polarizability37.41 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9061
Caco-2 permeable+0.5593
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor IInhibitor0.5798
P-glycoprotein inhibitor IIInhibitor0.733
Renal organic cation transporterNon-inhibitor0.6264
CYP450 2C9 substrateNon-substrate0.6861
CYP450 2D6 substrateNon-substrate0.7158
CYP450 3A4 substrateSubstrate0.6304
CYP450 1A2 substrateInhibitor0.8053
CYP450 2C9 inhibitorNon-inhibitor0.8093
CYP450 2D6 inhibitorNon-inhibitor0.8256
CYP450 2C19 inhibitorNon-inhibitor0.8671
CYP450 3A4 inhibitorNon-inhibitor0.812
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7413
Ames testNon AMES toxic0.6011
CarcinogenicityNon-carcinogens0.8658
BiodegradationNot ready biodegradable0.9105
Rat acute toxicity2.5799 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8565
hERG inhibition (predictor II)Non-inhibitor0.5879
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-c07341baa6f0403c4084
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-0009000000-e675fcc7f846cb9ee7f6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-5892e14c12d56ffa0376
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-8bbc7c57aad8783d9eb9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-022a-1079000000-6712ba2a143e62bad7a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fka-0293000000-cba8f7dbd0afc1e140e6
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]-180.28632
predicted
DeepCCS 1.0 (2019)
[M+H]+182.64432
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.70937
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Serine/threonine-protein kinase Chk1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
Gene Name
CHEK1
Uniprot ID
O14757
Uniprot Name
Serine/threonine-protein kinase Chk1
Molecular Weight
54433.115 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 21:24 / Updated at June 12, 2020 16:52