2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine
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Identification
- Generic Name
- 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine
- DrugBank Accession Number
- DB02463
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 252.2912
Monoisotopic: 252.113687085 - Chemical Formula
- C15H14N3O
- 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 / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds show 2 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 2-phenylindole / 2-phenylpyrrole / Amidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboximidamide / Carboxylic acid amidine show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JPGNPKIYCTXJPG-UHFFFAOYSA-O
- InChI
- InChI=1S/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)/p+1
- IUPAC Name
- {amino[2-(2-hydroxyphenyl)-1H-indol-5-yl]methylidene}azanium
- SMILES
- NC(=[NH2+])C1=CC2=C(NC(=C2)C2=CC=CC=C2O)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1gi6
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 0.0225 mg/mL ALOGPS logP 0.79 ALOGPS logP 1.77 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 9.64 Chemaxon pKa (Strongest Basic) 11.23 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 87.63 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 86.61 m3·mol-1 Chemaxon Polarizability 28.04 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 + 0.9295 Blood Brain Barrier + 0.9479 Caco-2 permeable - 0.7186 P-glycoprotein substrate Non-substrate 0.646 P-glycoprotein inhibitor I Non-inhibitor 0.9776 P-glycoprotein inhibitor II Non-inhibitor 0.7577 Renal organic cation transporter Non-inhibitor 0.7004 CYP450 2C9 substrate Non-substrate 0.6646 CYP450 2D6 substrate Non-substrate 0.7763 CYP450 3A4 substrate Non-substrate 0.7047 CYP450 1A2 substrate Inhibitor 0.7136 CYP450 2C9 inhibitor Inhibitor 0.5181 CYP450 2D6 inhibitor Inhibitor 0.6924 CYP450 2C19 inhibitor Inhibitor 0.7785 CYP450 3A4 inhibitor Non-inhibitor 0.7357 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6315 Ames test AMES toxic 0.5077 Carcinogenicity Non-carcinogens 0.8914 Biodegradation Not ready biodegradable 0.9805 Rat acute toxicity 2.5984 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9691 hERG inhibition (predictor II) Non-inhibitor 0.6594
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f79-2190000000-6c5aba8d2526a3b3d6d7 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]- 157.02206 predictedDeepCCS 1.0 (2019) [M+H]+ 159.41817 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.69061 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 June 13, 2005 13:24 / Updated at July 02, 2020 13:17