2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE

Identification

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Name
2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
Accession Number
DB06923
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
KJUSXMYSVXZFDJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H15N3/c1-10-3-2-4-11(7-10)15-9-13-8-12(16(17)18)5-6-14(13)19-15/h2-9,19H,1H3,(H3,17,18)
IUPAC Name
2-(3-methylphenyl)-1H-indole-5-carboximidamide
SMILES
CC1=CC=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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9547939
PubChem Substance
99443394
ChemSpider
7826874
HET
23M
PDB Entries
2g5n

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 Solubility0.00586 mg/mLALOGPS
logP2.84ALOGPS
logP3.07ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)14.95ChemAxon
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
Polarizability29.14 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+0.9249
Caco-2 permeable-0.8476
P-glycoprotein substrateNon-substrate0.5779
P-glycoprotein inhibitor INon-inhibitor0.9428
P-glycoprotein inhibitor IINon-inhibitor0.6109
Renal organic cation transporterNon-inhibitor0.6188
CYP450 2C9 substrateNon-substrate0.7099
CYP450 2D6 substrateNon-substrate0.7823
CYP450 3A4 substrateNon-substrate0.7329
CYP450 1A2 substrateNon-inhibitor0.5
CYP450 2C9 inhibitorNon-inhibitor0.6675
CYP450 2D6 inhibitorNon-inhibitor0.884
CYP450 2C19 inhibitorNon-inhibitor0.546
CYP450 3A4 inhibitorNon-inhibitor0.609
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5536
Ames testNon AMES toxic0.8243
CarcinogenicityNon-carcinogens0.8668
BiodegradationNot ready biodegradable0.9968
Rat acute toxicity2.3538 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.991
hERG inhibition (predictor II)Non-inhibitor0.7869
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 15:17 / Updated on June 04, 2019 06:31