2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE
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Identification
- Generic Name
- 2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE
- DrugBank Accession Number
- DB06918
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 249.3104
Monoisotopic: 249.126597495 - Chemical Formula
- C16H15N3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-1 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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
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
- ZRYXDGAKQGRHFG-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-8-11-6-7-12(16(17)18)9-14(11)19-15/h2-9,19H,1H3,(H3,17,18)
- IUPAC Name
- 2-(2-methylphenyl)-1H-indole-6-carboximidamide
- SMILES
- CC1=CC=CC=C1C1=CC2=C(N1)C=C(C=C2)C(N)=N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9547940
- PubChem Substance
- 99443389
- ChemSpider
- 7826875
- ZINC
- ZINC000024802982
- PDBe Ligand
- 22M
- PDB Entries
- 2g5v
Clinical Trials
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
Property Value Source Water Solubility 0.00584 mg/mL ALOGPS logP 2.84 ALOGPS logP 3.07 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 14.55 Chemaxon pKa (Strongest Basic) 11.17 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 65.66 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 88.87 m3·mol-1 Chemaxon Polarizability 28.78 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9125 Caco-2 permeable - 0.756 P-glycoprotein substrate Non-substrate 0.5734 P-glycoprotein inhibitor I Non-inhibitor 0.8905 P-glycoprotein inhibitor II Non-inhibitor 0.6722 Renal organic cation transporter Non-inhibitor 0.6227 CYP450 2C9 substrate Non-substrate 0.6933 CYP450 2D6 substrate Non-substrate 0.7996 CYP450 3A4 substrate Non-substrate 0.7129 CYP450 1A2 substrate Inhibitor 0.7169 CYP450 2C9 inhibitor Non-inhibitor 0.5708 CYP450 2D6 inhibitor Non-inhibitor 0.8624 CYP450 2C19 inhibitor Inhibitor 0.6485 CYP450 3A4 inhibitor Inhibitor 0.5235 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7799 Ames test Non AMES toxic 0.8001 Carcinogenicity Non-carcinogens 0.8672 Biodegradation Not ready biodegradable 0.9966 Rat acute toxicity 2.6620 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9912 hERG inhibition (predictor II) Non-inhibitor 0.7327
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001j-0290000000-847b4cdefbfad9368f6c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-09336e18951e2b285bc4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-0090000000-6d23e8a746f3dc6bef4c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4j-0090000000-e156fdfca5c28ad5845f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-f58e3a2226a9183f3152 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-bf52575302df2d03aa06 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052g-3490000000-58070029f7d46d7a30b6 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 154.65344 predictedDeepCCS 1.0 (2019) [M+H]+ 157.01146 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.20757 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTrypsin-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
- 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