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

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Overview

Structure
DrugBank ID
DB06923
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
DrugBank Accession Number
DB06923
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 249.3104
Monoisotopic: 249.126597495
Chemical Formula
C16H15N3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine protease 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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Amidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboximidamide / Carboxylic acid amidine / Heteroaromatic compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
9547939
PubChem Substance
99443394
ChemSpider
7826874
ZINC
ZINC000024802816
PDBe Ligand
23M
PDB Entries
2g5n

Clinical Trials

Clinical Trials
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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-MSsplash10-000t-2290000000-fe15ea2888dec4f31671
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-54bad2871209ec5ca68e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0090000000-e76c5f3f759bf8810d8a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0090000000-6f939d9bfa50853eb5df
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-94c0ea8da2dbd4a22610
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-0190000000-5674dd25db01d9eaf2ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-601f09ee06524d130b88
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-156.86726
predicted
DeepCCS 1.0 (2019)
[M+H]+159.22527
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.50502
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Serine protease 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General 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 against all of these substrates
Specific Function
metal ion binding
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Serine protease 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. [Article]

Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52