NAV

N-alpha-Acetyl-3,5-diiodotyrosyl-D-threonine

Identification

Generic Name
N-alpha-Acetyl-3,5-diiodotyrosyl-D-threonine
DrugBank Accession Number
DB04150
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 576.1222
Monoisotopic: 575.925423158
Chemical Formula
C15H18I2N2O6
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
UPeptidyl-glycine alpha-amidating monooxygenaseNot 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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
TWMKRGDZEJLDDH-LKXWSVAYSA-N
InChI
InChI=1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11+,12-/m1/s1
IUPAC Name
(2R,3R)-2-[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanamido]-3-hydroxybutanoic acid
SMILES
[H]N([C@@H](CC1=CC(I)=C(O)C(I)=C1)C(=O)N([H])[C@H]([C@@H](C)O)C(O)=O)C(C)=O

References

General References
Not Available
PubChem Compound
5288651
PubChem Substance
46505151
ChemSpider
4450770
ZINC
ZINC000038377676
PDBe Ligand
IYT
PDB Entries
1sdw

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 Solubility0.158 mg/mLALOGPS
logP2.42ALOGPS
logP1.28Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.57Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area135.96 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity106.53 m3·mol-1Chemaxon
Polarizability42.86 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8267
Blood Brain Barrier-0.6193
Caco-2 permeable-0.7573
P-glycoprotein substrateSubstrate0.5655
P-glycoprotein inhibitor INon-inhibitor0.9724
P-glycoprotein inhibitor IINon-inhibitor0.9856
Renal organic cation transporterNon-inhibitor0.9626
CYP450 2C9 substrateNon-substrate0.8256
CYP450 2D6 substrateNon-substrate0.8518
CYP450 3A4 substrateNon-substrate0.5914
CYP450 1A2 substrateNon-inhibitor0.8234
CYP450 2C9 inhibitorNon-inhibitor0.8845
CYP450 2D6 inhibitorNon-inhibitor0.9137
CYP450 2C19 inhibitorNon-inhibitor0.8938
CYP450 3A4 inhibitorNon-inhibitor0.9273
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9199
Ames testNon AMES toxic0.8796
CarcinogenicityNon-carcinogens0.8843
BiodegradationNot ready biodegradable0.9908
Rat acute toxicity2.5639 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9882
hERG inhibition (predictor II)Non-inhibitor0.9543
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-MSsplash10-056v-6001950000-14ab8fc11d20e1667410
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0202950000-190df0c6cdebe53cbb76
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-0100190000-de2f04efe2807af076c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08i9-0401970000-ddfcd94302da206e3247
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002r-2109710000-f8d4e031c4f75117d88e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0019-4109500000-039b91d97ae9196f6b25
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-bde2a5158ead6f5be05b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-194.26363
predicted
DeepCCS 1.0 (2019)
[M+H]+196.6592
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.57173
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Peptidyl-glycine alpha-amidating monooxygenase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Bifunctional enzyme that catalyzes 2 sequential steps in C-terminal alpha-amidation of peptides. The monooxygenase part produces an unstable peptidyl(2-hydroxyglycine) intermediate that is dismutat...
Gene Name
PAM
Uniprot ID
P19021
Uniprot Name
Peptidyl-glycine alpha-amidating monooxygenase
Molecular Weight
108331.35 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52