CRA_10433

Identification

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Name
CRA_10433
Accession Number
DB03173  (EXPT01012)
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: 335.3996
Monoisotopic: 335.163376931
Chemical Formula
C20H21N3O2
InChI Key
CFSQPEBVGUSQII-UHFFFAOYSA-N
InChI
InChI=1S/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22)
IUPAC Name
2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)benzen-1-olate
SMILES
NC(=[NH2+])C1=CC=C2NC(=CC2=C1)C1=CC=CC(OC2CCCC2)=C1[O-]

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
447478
PubChem Substance
46508405
ChemSpider
394571
BindingDB
50115856
ChEMBL
CHEMBL64579
HET
CR3
PDB Entries
1o2h

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 Solubility0.001 mg/mLALOGPS
logP1.34ALOGPS
logP3.01ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)9.66ChemAxon
pKa (Strongest Basic)11.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.69 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity120.04 m3·mol-1ChemAxon
Polarizability37.92 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9804
Blood Brain Barrier+0.9685
Caco-2 permeable-0.6474
P-glycoprotein substrateNon-substrate0.5655
P-glycoprotein inhibitor INon-inhibitor0.9095
P-glycoprotein inhibitor IINon-inhibitor0.7244
Renal organic cation transporterNon-inhibitor0.5827
CYP450 2C9 substrateNon-substrate0.763
CYP450 2D6 substrateNon-substrate0.7519
CYP450 3A4 substrateNon-substrate0.6016
CYP450 1A2 substrateInhibitor0.7131
CYP450 2C9 inhibitorInhibitor0.526
CYP450 2D6 inhibitorNon-inhibitor0.5805
CYP450 2C19 inhibitorInhibitor0.7337
CYP450 3A4 inhibitorNon-inhibitor0.6376
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.754
Ames testNon AMES toxic0.5534
CarcinogenicityNon-carcinogens0.9262
BiodegradationNot ready biodegradable0.9849
Rat acute toxicity2.5832 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9408
hERG inhibition (predictor II)Non-inhibitor0.5062
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 / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds
show 1 more
Substituents
2-phenylindole / 2-phenylpyrrole / Phenoxy compound / Phenol ether / Alkyl aryl ether / 1-hydroxy-4-unsubstituted benzenoid / Phenol / Monocyclic benzene moiety / Substituted pyrrole / Benzenoid
show 14 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 August 02, 2019 07:14