NAV

5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid

Identification

Generic Name
5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid
DrugBank Accession Number
DB07491
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 417.834
Monoisotopic: 414.769045562
Chemical Formula
C8H4Br3NO4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTrypsin-1Not 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
M-phthalic acid and derivatives
Alternative Parents
2-halobenzoic acids / 4-halobenzoic acids / Aminobenzoic acids / Halobenzoic acids / Benzoic acids / 1-carboxy-2-haloaromatic compounds / 2-bromoanilines / Benzoyl derivatives / Bromobenzenes / Aryl bromides
show 9 more
Substituents
1-carboxy-2-haloaromatic compound / 2-bromoaniline / 2-halobenzoic acid / 2-halobenzoic acid or derivatives / 4-halobenzoic acid / 4-halobenzoic acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aminobenzoic acid
show 26 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
T86LB7G8ZX
CAS number
Not Available
InChI Key
KGKQFJKPOZCZLD-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
IUPAC Name
5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid
SMILES
NC1=C(Br)C(C(O)=O)=C(Br)C(C(O)=O)=C1Br

References

General References
Not Available
PubChem Compound
18432427
PubChem Substance
99443962
ChemSpider
13420837
ZINC
ZINC000044678079
PDBe Ligand
BRV
PDB Entries
3gt3 / 3iti

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 Solubility0.0206 mg/mLALOGPS
logP2.5ALOGPS
logP2.77Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)2.55Chemaxon
pKa (Strongest Basic)0.16Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area100.62 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity68.14 m3·mol-1Chemaxon
Polarizability26.29 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7182
Blood Brain Barrier+0.8285
Caco-2 permeable+0.5234
P-glycoprotein substrateNon-substrate0.8355
P-glycoprotein inhibitor INon-inhibitor0.9682
P-glycoprotein inhibitor IINon-inhibitor0.984
Renal organic cation transporterNon-inhibitor0.9474
CYP450 2C9 substrateNon-substrate0.8773
CYP450 2D6 substrateNon-substrate0.9151
CYP450 3A4 substrateNon-substrate0.7858
CYP450 1A2 substrateNon-inhibitor0.8502
CYP450 2C9 inhibitorNon-inhibitor0.8901
CYP450 2D6 inhibitorNon-inhibitor0.935
CYP450 2C19 inhibitorNon-inhibitor0.9473
CYP450 3A4 inhibitorNon-inhibitor0.9605
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9848
Ames testNon AMES toxic0.7078
CarcinogenicityNon-carcinogens0.6446
BiodegradationNot ready biodegradable0.906
Rat acute toxicity1.6498 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9896
hERG inhibition (predictor II)Non-inhibitor0.9706
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-MSsplash10-0gi1-1116900000-97409b8461a32f6f1964
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-0c5708d6f758f03bb2c1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0001900000-51d69e4c0b10ac4cab54
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0003900000-c169a44b4dc0cf580d3b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-0009800000-bf22bc067c5ddf95e65e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uka-0009000000-e7a26416fd51ebfe8b5c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-8bef27c968061d5395f2
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]-149.31296
predicted
DeepCCS 1.0 (2019)
[M+H]+151.67099
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.76425
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Trypsin-1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 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 21:22 / Updated at June 12, 2020 16:52