CRA_9076

Identification

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Name
CRA_9076
Accession Number
DB04215  (EXPT00340)
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: 344.206
Monoisotopic: 343.032024732
Chemical Formula
C16H14BrN3O
InChI Key
BVTBOJXEAPSOEB-UHFFFAOYSA-N
InChI
InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)
IUPAC Name
2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-bromo-4-methylbenzen-1-olate
SMILES
CC1=CC(Br)=C([O-])C(=C1)C1=CC2=CC(=CC=C2N1)C(N)=[NH2+]

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
447508
PubChem Substance
46507467
ChemSpider
394577
BindingDB
50101873
ChEMBL
CHEMBL48608
HET
907
PDB Entries
1o3h / 1o3i

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 Solubility0.00141 mg/mLALOGPS
logP1.21ALOGPS
logP3.21ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)8.19ChemAxon
pKa (Strongest Basic)11.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.46 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity109.83 m3·mol-1ChemAxon
Polarizability33.56 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9928
Blood Brain Barrier+0.9545
Caco-2 permeable-0.5997
P-glycoprotein substrateNon-substrate0.6045
P-glycoprotein inhibitor INon-inhibitor0.9276
P-glycoprotein inhibitor IINon-inhibitor0.6565
Renal organic cation transporterNon-inhibitor0.6466
CYP450 2C9 substrateNon-substrate0.7113
CYP450 2D6 substrateNon-substrate0.786
CYP450 3A4 substrateNon-substrate0.6112
CYP450 1A2 substrateInhibitor0.833
CYP450 2C9 inhibitorInhibitor0.5978
CYP450 2D6 inhibitorNon-inhibitor0.5225
CYP450 2C19 inhibitorInhibitor0.6782
CYP450 3A4 inhibitorNon-inhibitor0.5231
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7965
Ames testNon AMES toxic0.5591
CarcinogenicityNon-carcinogens0.8784
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6763 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9598
hERG inhibition (predictor II)Non-inhibitor0.628
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 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 / Para cresols / O-bromophenols / Toluenes / Bromobenzenes / Aryl bromides / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds
show 4 more
Substituents
2-phenylindole / 2-phenylpyrrole / 2-halophenol / 2-bromophenol / P-cresol / Toluene / Bromobenzene / Phenol / Halobenzene / Benzenoid
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 06:03