Argadin

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

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UChitotriosidase-1Not AvailableHumans
UChitinaseNot AvailableNeosartorya 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
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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
PubChem Compound
449123
PubChem Substance
46508598
ChemSpider
395740
BindingDB
10854
ChEMBL
CHEMBL445236
ZINC
ZINC000024693311
Wikipedia
Argadin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.945 mg/mLALOGPS
logP-1.7ALOGPS
logP-5.9Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.63Chemaxon
pKa (Strongest Basic)8.67Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area279.11 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity173.09 m3·mol-1Chemaxon
Polarizability67.01 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6774
Blood Brain Barrier-0.9723
Caco-2 permeable-0.8436
P-glycoprotein substrateSubstrate0.7492
P-glycoprotein inhibitor INon-inhibitor0.9001
P-glycoprotein inhibitor IINon-inhibitor0.9903
Renal organic cation transporterNon-inhibitor0.7758
CYP450 2C9 substrateNon-substrate0.7937
CYP450 2D6 substrateNon-substrate0.7939
CYP450 3A4 substrateNon-substrate0.5909
CYP450 1A2 substrateNon-inhibitor0.8898
CYP450 2C9 inhibitorNon-inhibitor0.9416
CYP450 2D6 inhibitorNon-inhibitor0.9312
CYP450 2C19 inhibitorNon-inhibitor0.9261
CYP450 3A4 inhibitorNon-inhibitor0.9798
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9967
Ames testNon AMES toxic0.6954
CarcinogenicityNon-carcinogens0.9113
BiodegradationNot ready biodegradable0.9809
Rat acute toxicity2.6480 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9478
hERG inhibition (predictor II)Non-inhibitor0.8389
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000009000-2b99926182e6e1aba35e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-0000009000-4fbb23395c65340e7569
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1000059000-b5afd3c1f699170bfef7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-8000069000-cdcceef51f275c480edc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-5200092000-c768dc1eddee646b66b9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-4000094000-12e1e8df5020ea048531
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-266.7306223
predicted
DarkChem Lite v0.1.0
[M-H]-239.10269
predicted
DeepCCS 1.0 (2019)
[M+H]+267.5688223
predicted
DarkChem Lite v0.1.0
[M+H]+240.91737
predicted
DeepCCS 1.0 (2019)
[M+Na]+267.7884223
predicted
DarkChem Lite v0.1.0
[M+Na]+246.91273
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
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