Argadin
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Identification
- Generic Name
- Argadin
- DrugBank Accession Number
- DB04350
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 674.7054
Monoisotopic: 674.313622992 - Chemical Formula
- C29H42N10O9
- Synonyms
- Not Available
- External IDs
- FO 7314
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChitotriosidase-1 Not Available Humans UChitinase Not Available Neosartorya fumigata - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Oligopeptides
- Alternative Parents
- Cyclic peptides / Macrolactams / Alpha amino acids and derivatives / Pyrrolidine-2-ones / N-alkylpyrrolidines / Tertiary carboxylic acid amides / Acetamides / Imidazoles / Heteroaromatic compounds / Secondary carboxylic acid amides show 12 more
- Substituents
- 2-pyrrolidone / Acetamide / Alkanolamine / Alpha-amino acid or derivatives / Alpha-oligopeptide / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxamide group show 24 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 289665-92-5
- InChI Key
- FOZYKTUSOWWQGR-KNPYFFGGSA-N
- InChI
- InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1
- IUPAC Name
- 4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethanimidoyl)amino]propyl}-18-hydroxy-16-[(1H-imidazol-4-yl)methyl]-3,9,12,15,20-pentaoxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0^{4,8}]icosan-13-yl]butanoic acid
- SMILES
- CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CC2=CNC=N2)N2[C@H](O)C[C@H](NC(=O)[C@H]3CCCN3C1=O)C2=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449123
- PubChem Substance
- 46508598
- ChemSpider
- 395740
- BindingDB
- 10854
- ChEMBL
- CHEMBL445236
- ZINC
- ZINC000024693311
- Wikipedia
- Argadin
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 0.945 mg/mL ALOGPS logP -1.7 ALOGPS logP -5.9 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 3.63 Chemaxon pKa (Strongest Basic) 8.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 279.11 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 173.09 m3·mol-1 Chemaxon Polarizability 67.01 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 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 - 0.6774 Blood Brain Barrier - 0.9723 Caco-2 permeable - 0.8436 P-glycoprotein substrate Substrate 0.7492 P-glycoprotein inhibitor I Non-inhibitor 0.9001 P-glycoprotein inhibitor II Non-inhibitor 0.9903 Renal organic cation transporter Non-inhibitor 0.7758 CYP450 2C9 substrate Non-substrate 0.7937 CYP450 2D6 substrate Non-substrate 0.7939 CYP450 3A4 substrate Non-substrate 0.5909 CYP450 1A2 substrate Non-inhibitor 0.8898 CYP450 2C9 inhibitor Non-inhibitor 0.9416 CYP450 2D6 inhibitor Non-inhibitor 0.9312 CYP450 2C19 inhibitor Non-inhibitor 0.9261 CYP450 3A4 inhibitor Non-inhibitor 0.9798 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9967 Ames test Non AMES toxic 0.6954 Carcinogenicity Non-carcinogens 0.9113 Biodegradation Not ready biodegradable 0.9809 Rat acute toxicity 2.6480 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9478 hERG inhibition (predictor II) Non-inhibitor 0.8389
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 266.7306223 predictedDarkChem Lite v0.1.0 [M-H]- 239.10269 predictedDeepCCS 1.0 (2019) [M+H]+ 267.5688223 predictedDarkChem Lite v0.1.0 [M+H]+ 240.91737 predictedDeepCCS 1.0 (2019) [M+Na]+ 267.7884223 predictedDarkChem Lite v0.1.0 [M+Na]+ 246.91273 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChitotriosidase-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Endochitinase activity
- Specific Function
- Degrades chitin, chitotriose and chitobiose. May participate in the defense against nematodes and other pathogens. Isoform 3 has no enzymatic activity.
- Gene Name
- CHIT1
- Uniprot ID
- Q13231
- Uniprot Name
- Chitotriosidase-1
- Molecular Weight
- 51680.985 Da
References
2. DetailsChitinase
- Kind
- Protein
- Organism
- Neosartorya fumigata
- Pharmacological action
- Unknown
- General Function
- Chitinase activity
- Specific Function
- Major secreted chitinase involved in the degradation of chitin, a component of the cell walls of fungi and exoskeletal elements of some animals (including worms and arthropods). Plays a role in the...
- Gene Name
- chiB1
- Uniprot ID
- Q873X9
- Uniprot Name
- Endochitinase B1
- Molecular Weight
- 47621.75 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52