3-(INDOL-3-YL) LACTATE

Identification

Name
3-(INDOL-3-YL) LACTATE
Accession Number
DB07060
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 205.2099
Monoisotopic: 205.073893223
Chemical Formula
C11H11NO3
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHydroxyacid oxidase 1Not AvailableHumans
U(S)-mandelate dehydrogenaseNot AvailablePseudomonas putida
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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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 indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolyl carboxylic acids and derivatives
Direct Parent
Indolyl carboxylic acids and derivatives
Alternative Parents
3-alkylindoles / Substituted pyrroles / Benzenoids / Alpha hydroxy acids and derivatives / Heteroaromatic compounds / Secondary alcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
3-alkylindole / Alcohol / Alpha-hydroxy acid / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XGILAAMKEQUXLS-JTQLQIEISA-N
InChI
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1
IUPAC Name
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
SMILES
[H][C@](O)(CC1=CNC2=C1C=CC=C2)C(O)=O

References

General References
Not Available
PubChem Compound
676157
PubChem Substance
99443531
ChemSpider
588900
ZINC
ZINC000000039098
PDBe Ligand
3IL
PDB Entries
2a7p

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 Solubility2.12 mg/mLALOGPS
logP1.33ALOGPS
logP1.28ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)4.14ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.32 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.55 m3·mol-1ChemAxon
Polarizability20.7 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9918
Blood Brain Barrier+0.9557
Caco-2 permeable-0.6775
P-glycoprotein substrateNon-substrate0.6255
P-glycoprotein inhibitor INon-inhibitor0.982
P-glycoprotein inhibitor IINon-inhibitor0.9803
Renal organic cation transporterNon-inhibitor0.9142
CYP450 2C9 substrateNon-substrate0.851
CYP450 2D6 substrateNon-substrate0.7891
CYP450 3A4 substrateNon-substrate0.719
CYP450 1A2 substrateNon-inhibitor0.8349
CYP450 2C9 inhibitorNon-inhibitor0.9092
CYP450 2D6 inhibitorNon-inhibitor0.9403
CYP450 2C19 inhibitorNon-inhibitor0.9022
CYP450 3A4 inhibitorNon-inhibitor0.968
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9236
Ames testNon AMES toxic0.8887
CarcinogenicityNon-carcinogens0.9495
BiodegradationReady biodegradable0.5208
Rat acute toxicity2.1089 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9891
hERG inhibition (predictor II)Non-inhibitor0.9133
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Very-long-chain-(s)-2-hydroxy-acid oxidase activity
Specific Function
Has 2-hydroxyacid oxidase activity. Most active on the 2-carbon substrate glycolate, but is also active on 2-hydroxy fatty acids, with high activity towards 2-hydroxy palmitate and 2-hydroxy octano...
Gene Name
HAO1
Uniprot ID
Q9UJM8
Uniprot Name
Hydroxyacid oxidase 1
Molecular Weight
40923.945 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. [PubMed:10592235]
Kind
Protein
Organism
Pseudomonas putida
Pharmacological action
Unknown
General Function
Fmn binding
Specific Function
Reduction of (S)-mandelate to benzoylformate.
Gene Name
mdlB
Uniprot ID
P20932
Uniprot Name
(S)-mandelate dehydrogenase
Molecular Weight
43436.53 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. [PubMed:10592235]

Drug created on September 15, 2010 21:18 / Updated on June 12, 2020 16:52