3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE
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Identification
- Generic Name
- 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE
- DrugBank Accession Number
- DB07229
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 357.4052
Monoisotopic: 357.147726867 - Chemical Formula
- C22H19N3O2
- 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
- Biphenyls and derivatives / Phenylpyrroles / Methoxyphenols / 4-alkoxyphenols / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Heteroaromatic compounds / Carboximidamides show 4 more
- Substituents
- 2-phenylindole / 2-phenylpyrrole / 4-alkoxyphenol / Alkyl aryl ether / Amidine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Biphenyl show 18 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
- MINVOLKUPZPDNX-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)
- IUPAC Name
- 3-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-5-methoxy-[1,1'-biphenyl]-2-olate
- SMILES
- COC1=CC(=C([O-])C(=C1)C1=CC2=CC(=CC=C2N1)C(N)=[NH2+])C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1o2t
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 0.000278 mg/mL ALOGPS logP 1.44 ALOGPS logP 3.3 Chemaxon logS -6.2 ALOGPS pKa (Strongest Acidic) 9.35 Chemaxon pKa (Strongest Basic) 11.22 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 99.69 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 128.76 m3·mol-1 Chemaxon Polarizability 40.34 Å3 Chemaxon Number of Rings 4 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 + 0.9906 Blood Brain Barrier + 0.9443 Caco-2 permeable - 0.6238 P-glycoprotein substrate Non-substrate 0.5858 P-glycoprotein inhibitor I Non-inhibitor 0.9313 P-glycoprotein inhibitor II Non-inhibitor 0.6853 Renal organic cation transporter Non-inhibitor 0.6149 CYP450 2C9 substrate Non-substrate 0.6851 CYP450 2D6 substrate Non-substrate 0.7398 CYP450 3A4 substrate Non-substrate 0.5935 CYP450 1A2 substrate Inhibitor 0.8071 CYP450 2C9 inhibitor Inhibitor 0.5285 CYP450 2D6 inhibitor Non-inhibitor 0.5051 CYP450 2C19 inhibitor Inhibitor 0.7463 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7181 Ames test AMES toxic 0.6534 Carcinogenicity Non-carcinogens 0.9157 Biodegradation Not ready biodegradable 0.9686 Rat acute toxicity 2.5910 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9579 hERG inhibition (predictor II) Non-inhibitor 0.6201
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-0009000000-54be23be00f7f3de2fa6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-8ce8b8b35ca12a9b9b19 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-0009000000-4e55e8dd7985bc078be0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ab9-0019000000-6b6c3bc148982aa1dc02 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08fu-1049000000-03957b28396f3ded164a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00lv-0953000000-92717ae0d83787767f74 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]- 185.15607 predictedDeepCCS 1.0 (2019) [M+H]+ 187.55164 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.46416 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 21:19 / Updated at June 12, 2020 16:52