CRA_9678

Identification

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Name
CRA_9678
Accession Number
DB04563  (EXPT00276)
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: 387.207
Monoisotopic: 386.014028944
Chemical Formula
C17H13BrN3O3
InChI Key
VIZNZQTZRMTYPZ-UHFFFAOYSA-M
InChI
InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)/p-1
IUPAC Name
2-[3-bromo-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetate
SMILES
NC(=N)C1=CC2=C(NC(=C2)C2=C(O)C(Br)=CC(CC([O-])=O)=C2)C=C1

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
17753799
PubChem Substance
46505040
ChemSpider
20482197
HET
678
PDB Entries
1o3l

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 Solubility0.0252 mg/mLALOGPS
logP2.85ALOGPS
logP1.01ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)11.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.02 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity115.58 m3·mol-1ChemAxon
Polarizability35.98 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9692
Blood Brain Barrier+0.9363
Caco-2 permeable-0.6024
P-glycoprotein substrateNon-substrate0.6672
P-glycoprotein inhibitor INon-inhibitor0.9359
P-glycoprotein inhibitor IINon-inhibitor0.8066
Renal organic cation transporterNon-inhibitor0.7115
CYP450 2C9 substrateNon-substrate0.7817
CYP450 2D6 substrateNon-substrate0.8049
CYP450 3A4 substrateNon-substrate0.6533
CYP450 1A2 substrateInhibitor0.7131
CYP450 2C9 inhibitorNon-inhibitor0.5208
CYP450 2D6 inhibitorNon-inhibitor0.7344
CYP450 2C19 inhibitorInhibitor0.559
CYP450 3A4 inhibitorNon-inhibitor0.6239
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6819
Ames testNon AMES toxic0.7006
CarcinogenicityNon-carcinogens0.8621
BiodegradationNot ready biodegradable0.9964
Rat acute toxicity2.6448 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.982
hERG inhibition (predictor II)Non-inhibitor0.8246
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 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 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indoles
Direct Parent
2-phenylindoles
Alternative Parents
Phenylpyrroles / O-bromophenols / Bromobenzenes / Aryl bromides / Heteroaromatic compounds / Carboxylic acid salts / Azacyclic compounds / Carboxamidines / Carboximidamides / Carboxylic acids
show 6 more
Substituents
2-phenylindole / 2-phenylpyrrole / 2-halophenol / 2-bromophenol / Bromobenzene / Halobenzene / Phenol / Aryl bromide / Aryl halide / Monocyclic benzene moiety
show 23 more
Molecular Framework
Aromatic heteropolycyclic 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. 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]
  3. 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 June 13, 2005 07:24 / Updated on June 04, 2019 06:08