2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE

Identification

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Name
2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
Accession Number
DB08184
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: 249.3104
Monoisotopic: 249.126597495
Chemical Formula
C16H15N3
InChI Key
YOZKTHGEOJHIDP-UHFFFAOYSA-N
InChI
InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-9-12-8-11(16(17)18)6-7-14(12)19-15/h2-9,19H,1H3,(H3,17,18)
IUPAC Name
2-(2-methylphenyl)-1H-indole-5-carboximidamide
SMILES
CC1=C(C=CC=C1)C1=CC2=C(N1)C=CC(=C2)C(N)=N

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
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

References

General References
Not Available
External Links
PubChem Compound
9547945
PubChem Substance
99444655
ChemSpider
7826880
HET
MI2
PDB Entries
2g8t

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 Solubility0.00587 mg/mLALOGPS
logP2.84ALOGPS
logP3.07ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)14.96ChemAxon
pKa (Strongest Basic)11.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area65.66 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity88.87 m3·mol-1ChemAxon
Polarizability28.8 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9125
Caco-2 permeable-0.756
P-glycoprotein substrateNon-substrate0.5734
P-glycoprotein inhibitor INon-inhibitor0.8905
P-glycoprotein inhibitor IINon-inhibitor0.6722
Renal organic cation transporterNon-inhibitor0.6227
CYP450 2C9 substrateNon-substrate0.6933
CYP450 2D6 substrateNon-substrate0.7996
CYP450 3A4 substrateNon-substrate0.7129
CYP450 1A2 substrateInhibitor0.7169
CYP450 2C9 inhibitorNon-inhibitor0.5708
CYP450 2D6 inhibitorNon-inhibitor0.8624
CYP450 2C19 inhibitorInhibitor0.6485
CYP450 3A4 inhibitorInhibitor0.5235
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7799
Ames testNon AMES toxic0.8001
CarcinogenicityNon-carcinogens0.8672
BiodegradationNot ready biodegradable0.9966
Rat acute toxicity2.6620 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9912
hERG inhibition (predictor II)Non-inhibitor0.7327
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 / Toluenes / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
2-phenylindole / 2-phenylpyrrole / Toluene / Monocyclic benzene moiety / Substituted pyrrole / Benzenoid / Pyrrole / Heteroaromatic compound / Amidine / Carboxylic acid amidine
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. 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 15:29 / Updated on September 02, 2019 18:49