NAV

N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE

Identification

Generic Name
N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE
DrugBank Accession Number
DB07112
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 372.1153
Monoisotopic: 371.960700206
Chemical Formula
C12H9IN2O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEgl nine homolog 1Not 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 n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids
Alternative Parents
Isoquinolines and derivatives / Pyridinecarboxylic acids and derivatives / 2-heteroaryl carboxamides / Hydroxypyridines / Aryl iodides / Benzenoids / Vinylogous acids / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds
show 8 more
Substituents
2-heteroaryl carboxamide / Aromatic heteropolycyclic compound / Aryl halide / Aryl iodide / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Heteroaromatic compound
show 18 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
FUMNLXHPILGSLC-UHFFFAOYSA-N
InChI
InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)
IUPAC Name
2-[(4-hydroxy-8-iodoisoquinolin-3-yl)formamido]acetic acid
SMILES
OC(=O)CNC(=O)C1=C(O)C2=CC=CC(I)=C2C=N1

References

General References
Not Available
PubChem Compound
6914624
PubChem Substance
99443583
ChemSpider
5290504
BindingDB
50264221
ChEMBL
CHEMBL509064
ZINC
ZINC000024800213
PDBe Ligand
4HG
PDB Entries
2g19 / 2g1m

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 Solubility0.132 mg/mLALOGPS
logP2.26ALOGPS
logP1.55Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.81Chemaxon
pKa (Strongest Basic)1.85Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area99.52 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity75.38 m3·mol-1Chemaxon
Polarizability29.28 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7718
Blood Brain Barrier-0.7101
Caco-2 permeable-0.7261
P-glycoprotein substrateSubstrate0.604
P-glycoprotein inhibitor INon-inhibitor0.9543
P-glycoprotein inhibitor IINon-inhibitor0.9796
Renal organic cation transporterNon-inhibitor0.9356
CYP450 2C9 substrateNon-substrate0.8484
CYP450 2D6 substrateNon-substrate0.8217
CYP450 3A4 substrateNon-substrate0.6345
CYP450 1A2 substrateInhibitor0.5999
CYP450 2C9 inhibitorNon-inhibitor0.8453
CYP450 2D6 inhibitorNon-inhibitor0.8821
CYP450 2C19 inhibitorNon-inhibitor0.9103
CYP450 3A4 inhibitorNon-inhibitor0.9578
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8231
Ames testNon AMES toxic0.8502
CarcinogenicityNon-carcinogens0.9027
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4318 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9706
hERG inhibition (predictor II)Non-inhibitor0.7473
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-MSsplash10-0002-1092000000-8b57bfdce005db3ebf7d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0092000000-0f61e2d64ef8dba0a2d7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1092000000-e4a0e1480c7ada93233b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00vi-0954000000-e970bbcf1b12a8daa718
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02u4-0292000000-0941bd157528f7f4ebaa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-0790000000-ebb43c1e1376f5ad1431
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2940000000-0e812646e09de7a338a7
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]-167.50874
predicted
DeepCCS 1.0 (2019)
[M+H]+169.86674
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.95988
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Egl nine homolog 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Peptidyl-proline dioxygenase activity
Specific Function
Cellular oxygen sensor that catalyzes, under normoxic conditions, the post-translational formation of 4-hydroxyproline in hypoxia-inducible factor (HIF) alpha proteins. Hydroxylates a specific prol...
Gene Name
EGLN1
Uniprot ID
Q9GZT9
Uniprot Name
Egl nine homolog 1
Molecular Weight
46020.585 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 21:18 / Updated at June 12, 2020 16:52