[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium
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Identification
- Generic Name
- [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium
- DrugBank Accession Number
- DB02269
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 546.6819
Monoisotopic: 546.286900421 - Chemical Formula
- C34H36N5O2
- 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 indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolecarboxylic acids and derivatives
- Direct Parent
- Indolecarboxamides and derivatives
- Alternative Parents
- N-alkylindoles / Indoles / Pyrrole carboxamides / 2-heteroaryl carboxamides / Aniline and substituted anilines / Alkyl aryl ethers / Substituted pyrroles / Quaternary ammonium salts / Heteroaromatic compounds / Secondary carboxylic acid amides show 9 more
- Substituents
- 2-heteroaryl carboxamide / Alkyl aryl ether / Amidine / Amine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxamide group / Carboximidamide show 23 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
- UFKJQTGPBFWMGT-UHFFFAOYSA-O
- InChI
- InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
- IUPAC Name
- 4-({[5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl]formamido}methyl)-N,N,N-trimethylanilinium
- SMILES
- C[N+](C)(C)C1=CC=C(CNC(=O)C2=CC3=C(C=CC(OCC4=CC=CC=C4)=C3)N2CC2=CC=CC(=C2)C(N)=N)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446978
- PubChem Substance
- 46507131
- ChemSpider
- 394195
- BindingDB
- 13894
- ChEMBL
- CHEMBL1190476
- ZINC
- ZINC000003815595
- PDBe Ligand
- IMA
- PDB Entries
- 1lpg / 1lqe
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 0.0002 mg/mL ALOGPS logP 1.21 ALOGPS logP 1.29 Chemaxon logS -6.5 ALOGPS pKa (Strongest Acidic) 14.72 Chemaxon pKa (Strongest Basic) 11.49 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 93.13 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 187.49 m3·mol-1 Chemaxon Polarizability 63.16 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8236 Blood Brain Barrier + 0.9355 Caco-2 permeable - 0.5885 P-glycoprotein substrate Substrate 0.7639 P-glycoprotein inhibitor I Non-inhibitor 0.9213 P-glycoprotein inhibitor II Inhibitor 0.9129 Renal organic cation transporter Non-inhibitor 0.5904 CYP450 2C9 substrate Non-substrate 0.6705 CYP450 2D6 substrate Non-substrate 0.7564 CYP450 3A4 substrate Substrate 0.6629 CYP450 1A2 substrate Inhibitor 0.5776 CYP450 2C9 inhibitor Non-inhibitor 0.6113 CYP450 2D6 inhibitor Non-inhibitor 0.7763 CYP450 2C19 inhibitor Non-inhibitor 0.5072 CYP450 3A4 inhibitor Non-inhibitor 0.7153 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7884 Ames test Non AMES toxic 0.5882 Carcinogenicity Non-carcinogens 0.8316 Biodegradation Not ready biodegradable 0.9206 Rat acute toxicity 2.6736 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9829 hERG inhibition (predictor II) Inhibitor 0.8494
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 235.82161 predictedDeepCCS 1.0 (2019) [M+H]+ 238.2094 predictedDeepCCS 1.0 (2019) [M+Na]+ 244.12193 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 13:14