NAV

Gabaculine

Identification

Generic Name
Gabaculine
DrugBank Accession Number
DB02054
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 137.136
Monoisotopic: 137.047678473
Chemical Formula
C7H7NO2
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
UOrnithine aminotransferase, mitochondrialNot AvailableHumans
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

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
Chemical TaxonomyProvided by Classyfire
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
Amine / Amino acid / Amino acid or derivatives / Aminobenzoic acid / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzoic acid / Benzoyl / Carboxylic acid / Carboxylic acid derivative
show 9 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
aminobenzoic acid (CHEBI:42682)
Affected organisms
Not Available

Chemical Identifiers

UNII
G2X3B3O37U
CAS number
87980-11-8
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

References

General References
Not Available
Human Metabolome Database
HMDB0001891
KEGG Compound
C12110
PubChem Compound
7419
PubChem Substance
46506914
ChemSpider
7141
BindingDB
50226518
ChEBI
42682
ChEMBL
CHEMBL307782
ZINC
ZINC000000388179
Therapeutic Targets Database
DNC000669
PDBe Ligand
GAB
Wikipedia
Gabaculine
PDB Entries
1gbn / 2pqf / 3fhb / 3gsb / 5csv / 5k3w / 6spu / 6xu3

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 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-MSsplash10-01bi-6900000000-5055dc85abc93a87c646
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
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-1900000000-b99ac73c3ae9561d99c9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-72bf0d7e96b7a2c53068
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-6900000000-6372578049ef777292ff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-09031eb9fac93b8bf997
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-5900000000-9a80cbf3e4cd39183581
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-db73474b3fad9a3ae341
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-9000000000-26687c6b082871361a83
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-127.589712
predicted
DarkChem Lite v0.1.0
[M-H]-127.801712
predicted
DarkChem Lite v0.1.0
[M-H]-120.92715
predicted
DeepCCS 1.0 (2019)
[M+H]+128.620612
predicted
DarkChem Lite v0.1.0
[M+H]+128.585912
predicted
DarkChem Lite v0.1.0
[M+H]+124.59926
predicted
DeepCCS 1.0 (2019)
[M+Na]+127.969212
predicted
DarkChem Lite v0.1.0
[M+Na]+127.963212
predicted
DarkChem Lite v0.1.0
[M+Na]+133.39029
predicted
DeepCCS 1.0 (2019)

Targets

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insights and accelerate drug research.
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Details1. Ornithine aminotransferase, mitochondrial
Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]
Details2. Glutamate-1-semialdehyde 2,1-aminomutase
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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52