Gabaculine

Identification

Name
Gabaculine
Accession Number
DB02054  (EXPT01542)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
G2X3B3O37U
CAS number
87980-11-8
Weight
Average: 137.136
Monoisotopic: 137.047678473
Chemical Formula
C7H7NO2
InChI Key
XFDUHJPVQKIXHO-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
IUPAC Name
3-aminobenzoic acid
SMILES
NC1=CC=CC(=C1)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UOrnithine aminotransferase, mitochondrialNot AvailableHuman
UGlutamate-1-semialdehyde 2,1-aminomutaseNot AvailableSynechococcus sp. (strain ATCC 27144 / PCC 6301 / SAUG 1402/1)
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0001891
KEGG Compound
C12110
PubChem Compound
7419
PubChem Substance
46506914
ChemSpider
7141
BindingDB
50226518
ChEBI
42682
ChEMBL
CHEMBL307782
Therapeutic Targets Database
DNC000669
HET
GAB
Wikipedia
Gabaculine
PDB Entries
1gbn / 2pqf / 3fhb / 3fqa / 3gsb / 5csv / 5k3w

Clinical Trials

Clinical Trials
Not Available

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 Solubility6.36 mg/mLALOGPS
logP0.93ALOGPS
logP0.63ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)4.81ChemAxon
pKa (Strongest Basic)3.27ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.01 m3·mol-1ChemAxon
Polarizability13.41 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.957
Blood Brain Barrier+0.8436
Caco-2 permeable+0.7127
P-glycoprotein substrateNon-substrate0.8718
P-glycoprotein inhibitor INon-inhibitor0.9933
P-glycoprotein inhibitor IINon-inhibitor0.9847
Renal organic cation transporterNon-inhibitor0.9312
CYP450 2C9 substrateNon-substrate0.8483
CYP450 2D6 substrateNon-substrate0.9026
CYP450 3A4 substrateNon-substrate0.8251
CYP450 1A2 substrateNon-inhibitor0.87
CYP450 2C9 inhibitorNon-inhibitor0.9046
CYP450 2D6 inhibitorNon-inhibitor0.9844
CYP450 2C19 inhibitorNon-inhibitor0.9552
CYP450 3A4 inhibitorNon-inhibitor0.9397
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9841
Ames testNon AMES toxic0.9482
CarcinogenicityNon-carcinogens0.5373
BiodegradationReady biodegradable0.637
Rat acute toxicity1.3620 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9841
hERG inhibition (predictor II)Non-inhibitor0.9781
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
GC-MS Spectrum - EI-BGC-MSsplash10-000i-4900000000-e768f284b0ad9fa688a5
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-000i-3900000000-b6cb655f6ded12c673de
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-016r-9100000000-47171cdc0050a0ba58f3
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-016r-9000000000-3d75db04ccdf6d696d3f
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
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-1900000000-b99ac73c3ae9561d99c9
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Aminobenzoic acids
Alternative Parents
Benzoic acids / Benzoyl derivatives / Aniline and substituted anilines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organic oxides
show 1 more
Substituents
Aminobenzoic acid / Benzoic acid / Benzoyl / Aniline or substituted anilines / Amino acid or derivatives / Amino acid / Carboxylic acid derivative / Carboxylic acid / Monocarboxylic acid or derivatives / Amine
show 9 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
aminobenzoic acid (CHEBI:42682)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Not Available
Gene Name
OAT
Uniprot ID
P04181
Uniprot Name
Ornithine aminotransferase, mitochondrial
Molecular Weight
48534.39 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. [PubMed:17139284]
  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. [PubMed:17016423]
Kind
Protein
Organism
Synechococcus sp. (strain ATCC 27144 / PCC 6301 / SAUG 1402/1)
Pharmacological action
Unknown
General Function
Transaminase activity
Specific Function
Not Available
Gene Name
hemL
Uniprot ID
P24630
Uniprot Name
Glutamate-1-semialdehyde 2,1-aminomutase
Molecular Weight
46115.52 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:11