Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Argifin
Accession Number
DB03632  (EXPT02754)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 675.7
Monoisotopic: 675.297638556
Chemical Formula
C29H41N9O10
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-3,9,13,17-tetrahydroxy-2,7-dimethyl-5-[3-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-6-oxo-1,4,7,10,14-pentaazacycloheptadeca-1(17),3,9,13-tetraene-11,15-dicarboxylic acid
SMILES
[H][C@]1(C)N=C(O)C[C@]([H])(N=C(O)C[C@]([H])(N=C(O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@]([H])(CCCNC(=N)NC(O)=NC)N=C1O)C(O)=O)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UChitinaseNot AvailableNeosartorya fumigata
UChitotriosidase-1Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
449124
PubChem Substance
46504954
ChemSpider
395741
BindingDB
10853
ChEMBL
CHEMBL197199

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.16 mg/mLALOGPS
logP-0.29ALOGPS
logP-1ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.34ChemAxon
pKa (Strongest Basic)12.12ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area305.77 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity177.12 m3·mol-1ChemAxon
Polarizability66.49 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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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-oligopeptide / Macrolactam / Alpha-amino acid or derivatives / Monocyclic benzene moiety / Dicarboxylic acid or derivatives / Benzenoid / Tertiary carboxylic acid amide / Carboxamide group / Guanidine / Lactam
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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
Details
2. 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:54