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

Identification

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Name
5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid
Accession Number
DB07491
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 417.834
Monoisotopic: 414.769045562
Chemical Formula
C8H4Br3NO4
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

Pharmacology

Indication
Not Available
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
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
PubChem Compound
18432427
PubChem Substance
99443962
ChemSpider
13420837
HET
BRV
PDB Entries
3gt3 / 3iti

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 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-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

Taxonomy

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
Meta_phthalic_acid / Aminobenzoic acid / Aminobenzoic acid or derivatives / 2-halobenzoic acid or derivatives / Halobenzoic acid / 4-halobenzoic acid / 2-halobenzoic acid / Halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Benzoic acid
show 26 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:22 / Updated on June 04, 2019 06:41