Argifin

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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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
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
PubChem Compound
449124
PubChem Substance
46504954
ChemSpider
395741
BindingDB
10853
ChEMBL
CHEMBL197199
ZINC
ZINC000024693182

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 Solubility0.171 mg/mLALOGPS
logP-0.83ALOGPS
logP-5.1Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.85Chemaxon
pKa (Strongest Basic)9.41Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area288.32 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity174.52 m3·mol-1Chemaxon
Polarizability66.25 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8406
Blood Brain Barrier-0.955
Caco-2 permeable-0.7164
P-glycoprotein substrateSubstrate0.7686
P-glycoprotein inhibitor INon-inhibitor0.7089
P-glycoprotein inhibitor IINon-inhibitor0.8436
Renal organic cation transporterNon-inhibitor0.8306
CYP450 2C9 substrateNon-substrate0.6383
CYP450 2D6 substrateNon-substrate0.8376
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.8863
CYP450 2C9 inhibitorNon-inhibitor0.8365
CYP450 2D6 inhibitorNon-inhibitor0.9141
CYP450 2C19 inhibitorNon-inhibitor0.8644
CYP450 3A4 inhibitorNon-inhibitor0.9638
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.99
Ames testNon AMES toxic0.7704
CarcinogenicityNon-carcinogens0.9162
BiodegradationNot ready biodegradable0.9429
Rat acute toxicity2.8913 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9435
hERG inhibition (predictor II)Non-inhibitor0.7482
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/MSsplash10-004i-0000009000-95726905e9592cc8a2da
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05gi-0000009000-0f92416bfbc8ee333383
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xs-0000059000-fd74ac6ee598829dcc18
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-2000019000-250505a903bf0ead4a4b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0cei-1100093000-3616f9432978b4bcb91e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-5000098000-7e24201dc41ced8aceff
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-261.0818011
predicted
DarkChem Lite v0.1.0
[M-H]-249.1367011
predicted
DarkChem Lite v0.1.0
[M-H]-235.69377
predicted
DeepCCS 1.0 (2019)
[M+H]+259.8568011
predicted
DarkChem Lite v0.1.0
[M+H]+246.0972011
predicted
DarkChem Lite v0.1.0
[M+H]+237.58919
predicted
DeepCCS 1.0 (2019)
[M+Na]+260.0928011
predicted
DarkChem Lite v0.1.0
[M+Na]+246.8433011
predicted
DarkChem Lite v0.1.0
[M+Na]+243.41115
predicted
DeepCCS 1.0 (2019)

Targets

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Details
1. Chitotriosidase-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
  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