Argifin
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Identification
- Generic Name
- Argifin
- DrugBank Accession Number
- DB03632
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 675.7
Monoisotopic: 675.297638556 - Chemical Formula
- C29H41N9O10
- Synonyms
- Not Available
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
- Macrolactams / Alpha amino acids and derivatives / Benzene and substituted derivatives / Dicarboxylic acids and derivatives / Tertiary carboxylic acid amides / Ureas / Secondary carboxylic acid amides / Lactams / Guanidines / Propargyl-type 1,3-dipolar organic compounds show 7 more
- Substituents
- Alpha-amino acid or derivatives / Alpha-oligopeptide / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group / Carboxamide group / Carboximidamide / Carboxylic acid show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 243975-37-3
- InChI Key
- UHBHXSDKGLPPGO-HTDHLNIYSA-N
- InChI
- InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1
- IUPAC Name
- (2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid
- SMILES
- CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449124
- PubChem Substance
- 46504954
- ChemSpider
- 395741
- BindingDB
- 10853
- ChEMBL
- CHEMBL197199
- ZINC
- ZINC000024693182
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 0.171 mg/mL ALOGPS logP -0.83 ALOGPS logP -5.1 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 2.85 Chemaxon pKa (Strongest Basic) 9.41 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 288.32 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 174.52 m3·mol-1 Chemaxon Polarizability 66.25 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8406 Blood Brain Barrier - 0.955 Caco-2 permeable - 0.7164 P-glycoprotein substrate Substrate 0.7686 P-glycoprotein inhibitor I Non-inhibitor 0.7089 P-glycoprotein inhibitor II Non-inhibitor 0.8436 Renal organic cation transporter Non-inhibitor 0.8306 CYP450 2C9 substrate Non-substrate 0.6383 CYP450 2D6 substrate Non-substrate 0.8376 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.8863 CYP450 2C9 inhibitor Non-inhibitor 0.8365 CYP450 2D6 inhibitor Non-inhibitor 0.9141 CYP450 2C19 inhibitor Non-inhibitor 0.8644 CYP450 3A4 inhibitor Non-inhibitor 0.9638 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.99 Ames test Non AMES toxic 0.7704 Carcinogenicity Non-carcinogens 0.9162 Biodegradation Not ready biodegradable 0.9429 Rat acute toxicity 2.8913 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9435 hERG inhibition (predictor II) Non-inhibitor 0.7482
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 261.0818011 predictedDarkChem Lite v0.1.0 [M-H]- 249.1367011 predictedDarkChem Lite v0.1.0 [M-H]- 235.69377 predictedDeepCCS 1.0 (2019) [M+H]+ 259.8568011 predictedDarkChem Lite v0.1.0 [M+H]+ 246.0972011 predictedDarkChem Lite v0.1.0 [M+H]+ 237.58919 predictedDeepCCS 1.0 (2019) [M+Na]+ 260.0928011 predictedDarkChem Lite v0.1.0 [M+Na]+ 246.8433011 predictedDarkChem Lite v0.1.0 [M+Na]+ 243.41115 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