NAV

METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE

Identification

Generic Name
METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE
DrugBank Accession Number
DB07962
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 461.1986
Monoisotopic: 460.993557771
Chemical Formula
C17H14F2INO4
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
Not Available
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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Beta amino acids and derivatives / 3-halobenzoic acids and derivatives / Salicylamides / Benzamides / Benzoyl derivatives / O-iodophenols / Fluorobenzenes / Iodobenzenes / Aryl fluorides / Aryl iodides
show 11 more
Substituents
2-halophenol / 2-iodophenol / 3-halobenzoic acid or derivatives / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Aryl iodide / Benzamide / Benzoic acid or derivatives / Benzoyl
show 27 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZMRRBWRMQPQQAN-UHFFFAOYSA-N
InChI
InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)
IUPAC Name
methyl 3-({2',4'-difluoro-4-hydroxy-5-iodo-[1,1'-biphenyl]-3-yl}formamido)propanoate
SMILES
COC(=O)CCNC(=O)C1=C(O)C(I)=CC(=C1)C1=C(F)C=C(F)C=C1

References

General References
Not Available
PubChem Compound
25150855
PubChem Substance
99444433
ChemSpider
25057967
ZINC
ZINC000053683312
PDBe Ligand
IFA

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 Solubility0.011 mg/mLALOGPS
logP3.39ALOGPS
logP4.12Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)6.83Chemaxon
pKa (Strongest Basic)-1.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area75.63 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity96.5 m3·mol-1Chemaxon
Polarizability38.03 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7805
Blood Brain Barrier+0.7625
Caco-2 permeable-0.5164
P-glycoprotein substrateSubstrate0.5559
P-glycoprotein inhibitor INon-inhibitor0.7195
P-glycoprotein inhibitor IINon-inhibitor0.6725
Renal organic cation transporterNon-inhibitor0.8072
CYP450 2C9 substrateNon-substrate0.7156
CYP450 2D6 substrateNon-substrate0.7522
CYP450 3A4 substrateSubstrate0.5635
CYP450 1A2 substrateNon-inhibitor0.633
CYP450 2C9 inhibitorNon-inhibitor0.7218
CYP450 2D6 inhibitorNon-inhibitor0.7148
CYP450 2C19 inhibitorNon-inhibitor0.7528
CYP450 3A4 inhibitorNon-inhibitor0.5773
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5815
Ames testNon AMES toxic0.8043
CarcinogenicityNon-carcinogens0.876
BiodegradationNot ready biodegradable0.9937
Rat acute toxicity2.5312 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9683
hERG inhibition (predictor II)Inhibitor0.5727
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/MSsplash10-08fr-0009700000-17b3533bca20d3e21c25
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-0009000000-72e9403f06c7884ac7dc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0004900000-da6e6d6ba1b0554194f8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-5019000000-a119c1a24b6c1a23420c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-2009300000-e96f847ff61f7cf2b3a2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9104200000-765851822af1e85fc145
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]-194.05672
predicted
DeepCCS 1.0 (2019)
[M+H]+196.41472
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.75845
predicted
DeepCCS 1.0 (2019)

Carriers

Details1. Transthyretin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.
Gene Name
TTR
Uniprot ID
P02766
Uniprot Name
Transthyretin
Molecular Weight
15886.88 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 21:27 / Updated at June 12, 2020 16:52