NAV

5-FLUOROINDOLE PROPANOL PHOSPHATE

Identification

Generic Name
5-FLUOROINDOLE PROPANOL PHOSPHATE
DrugBank Accession Number
DB07773
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 273.1974
Monoisotopic: 273.056622626
Chemical Formula
C11H13FNO4P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTryptophan synthase alpha chainNot AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
UTryptophan synthase beta chainNot AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
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 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indoles
Direct Parent
3-alkylindoles
Alternative Parents
Monoalkyl phosphates / Substituted pyrroles / Benzenoids / Aryl fluorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organofluorides
show 2 more
Substituents
3-alkylindole / Alkyl phosphate / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Monoalkyl phosphate
show 12 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
YVYGGBFCYXRNKM-UHFFFAOYSA-N
InChI
InChI=1S/C11H13FNO4P/c12-9-3-4-11-10(6-9)8(7-13-11)2-1-5-17-18(14,15)16/h3-4,6-7,13H,1-2,5H2,(H2,14,15,16)
IUPAC Name
[3-(5-fluoro-1H-indol-3-yl)propoxy]phosphonic acid
SMILES
OP(O)(=O)OCCCC1=CNC2=C1C=C(F)C=C2

References

General References
Not Available
PubChem Compound
1819
PubChem Substance
99444244
ChemSpider
1753
ChEMBL
CHEMBL1160523
ZINC
ZINC000003606158
PDBe Ligand
FIP
PDB Entries
1a50 / 1a5s / 1fuy

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 Solubility0.611 mg/mLALOGPS
logP1.27ALOGPS
logP2.06Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)1.8Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area82.55 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity64.41 m3·mol-1Chemaxon
Polarizability24.8 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8046
Blood Brain Barrier+0.9853
Caco-2 permeable-0.6026
P-glycoprotein substrateNon-substrate0.7047
P-glycoprotein inhibitor INon-inhibitor0.928
P-glycoprotein inhibitor IINon-inhibitor0.9729
Renal organic cation transporterNon-inhibitor0.8114
CYP450 2C9 substrateNon-substrate0.8255
CYP450 2D6 substrateNon-substrate0.7902
CYP450 3A4 substrateNon-substrate0.5773
CYP450 1A2 substrateNon-inhibitor0.6382
CYP450 2C9 inhibitorNon-inhibitor0.7367
CYP450 2D6 inhibitorNon-inhibitor0.8867
CYP450 2C19 inhibitorNon-inhibitor0.6844
CYP450 3A4 inhibitorNon-inhibitor0.9253
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7111
Ames testNon AMES toxic0.6437
CarcinogenicityNon-carcinogens0.9087
BiodegradationNot ready biodegradable0.991
Rat acute toxicity2.6764 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8632
hERG inhibition (predictor II)Non-inhibitor0.7366
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-MSsplash10-0002-9710000000-7a83dbcf53ad195f4355
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fr-0590000000-12835832a8b6005e80a9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-4090000000-e415446906fece51b4b3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0910000000-3a825c481feffedf216f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ba-9060000000-ed09e70f02f3ce6e3796
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06vl-0900000000-61e60912bd80931f5414
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-c2355bea16b344ad129c
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]-142.17815
predicted
DeepCCS 1.0 (2019)
[M+H]+144.58165
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.64684
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Tryptophan synthase alpha chain
Kind
Protein
Organism
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Pharmacological action
Unknown
General Function
Tryptophan synthase activity
Specific Function
The alpha subunit is responsible for the aldol cleavage of indoleglycerol phosphate to indole and glyceraldehyde 3-phosphate.
Gene Name
trpA
Uniprot ID
P00929
Uniprot Name
Tryptophan synthase alpha chain
Molecular Weight
28670.485 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]
Details2. Tryptophan synthase beta chain
Kind
Protein
Organism
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Pharmacological action
Unknown
General Function
Tryptophan synthase activity
Specific Function
The beta subunit is responsible for the synthesis of L-tryptophan from indole and L-serine.
Gene Name
trpB
Uniprot ID
P0A2K1
Uniprot Name
Tryptophan synthase beta chain
Molecular Weight
42867.63 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 21:25 / Updated at June 12, 2020 16:52