NAV

Imino-Tryptophan

Identification

Generic Name
Imino-Tryptophan
DrugBank Accession Number
DB02988
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 202.2093
Monoisotopic: 202.074227574
Chemical Formula
C11H10N2O2
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
UD-amino-acid oxidaseNot 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
LKYWXXAVLLVJAS-XFXZXTDPSA-N
InChI
InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-
IUPAC Name
2-imino-3-(1H-indol-3-yl)propanoic acid
SMILES
[H]N=C(CC1=CNC2=CC=CC=C12)C(O)=O

References

General References
Not Available
PubChem Compound
5599
PubChem Substance
46507068
ChemSpider
5397
PDBe Ligand
ITR
PDB Entries
1ddo

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 Solubility0.122 mg/mLALOGPS
logP1.28ALOGPS
logP1.54Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.5Chemaxon
pKa (Strongest Basic)3.48Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area76.94 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity66.27 m3·mol-1Chemaxon
Polarizability20.21 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9756
Blood Brain Barrier+0.9589
Caco-2 permeable-0.6452
P-glycoprotein substrateNon-substrate0.5287
P-glycoprotein inhibitor INon-inhibitor0.9921
P-glycoprotein inhibitor IINon-inhibitor0.9343
Renal organic cation transporterNon-inhibitor0.805
CYP450 2C9 substrateNon-substrate0.7615
CYP450 2D6 substrateNon-substrate0.776
CYP450 3A4 substrateNon-substrate0.736
CYP450 1A2 substrateNon-inhibitor0.7695
CYP450 2C9 inhibitorNon-inhibitor0.8817
CYP450 2D6 inhibitorNon-inhibitor0.8891
CYP450 2C19 inhibitorNon-inhibitor0.908
CYP450 3A4 inhibitorNon-inhibitor0.8653
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9374
Ames testNon AMES toxic0.914
CarcinogenicityNon-carcinogens0.9137
BiodegradationNot ready biodegradable0.9012
Rat acute toxicity1.7183 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9852
hERG inhibition (predictor II)Non-inhibitor0.948
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-MSsplash10-0a6r-2910000000-a339cd7cad0e417476a9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0390000000-b342ae922d313c732d12
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-0900000000-2cd9e93fe4b7de5e3af5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pc0-0930000000-89e534ba5cf3ebc0485d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-88241f09856ebf850daa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0900000000-505bed6b356219180ca6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-1900000000-9dadecdc74f8f7053f1a
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]-139.11804
predicted
DeepCCS 1.0 (2019)
[M+H]+141.5136
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.16864
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. D-amino-acid oxidase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
Regulates the level of the neuromodulator D-serine in the brain. Has high activity towards D-DOPA and contributes to dopamine synthesis. Could act as a detoxifying agent which removes D-amino acids...
Gene Name
DAO
Uniprot ID
P14920
Uniprot Name
D-amino-acid oxidase
Molecular Weight
39473.75 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52