Chymostatin

Identification

Name
Chymostatin
Accession Number
DB01683  (EXPT00915)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
9076-44-2
Weight
Average: 607.712
Monoisotopic: 607.311832068
Chemical Formula
C31H41N7O6
InChI Key
MRXDGVXSWIXTQL-LROMGURASA-N
InChI
InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m0/s1
IUPAC Name
(2S)-2-{N-[(S)-[(4S)-2-imino-1,3-diazinan-4-yl]({[(1S)-3-methyl-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl})methyl]-(C-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid
SMILES
[H][C@](CC1=CC=CC=C1)(C=O)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(NC(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O)[C@]1([H])CCNC(=N)N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPeptide amidaseNot AvailablePseudomonas maltophilia
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
DrugInteraction
AbacavirThe serum concentration of Abacavir can be decreased when it is combined with Chymostatin.
Ambroxol acefyllinateThe serum concentration of Ambroxol acefyllinate can be decreased when it is combined with Chymostatin.
AmineptineThe serum concentration of Amineptine can be increased when it is combined with Chymostatin.
AminophyllineThe serum concentration of Aminophylline can be decreased when it is combined with Chymostatin.
AmitriptylinoxideThe serum concentration of Amitriptylinoxide can be increased when it is combined with Chymostatin.
AmoxapineThe serum concentration of Amoxapine can be increased when it is combined with Chymostatin.
BoceprevirThe serum concentration of Chymostatin can be decreased when it is combined with Boceprevir.
ButriptylineThe serum concentration of Butriptyline can be increased when it is combined with Chymostatin.
ClarithromycinThe therapeutic efficacy of Clarithromycin can be decreased when used in combination with Chymostatin.
ClomipramineThe serum concentration of Clomipramine can be increased when it is combined with Chymostatin.
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C11308
PubChem Compound
5287931
PubChem Substance
46507872
ChemSpider
4450198
BindingDB
50210112

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 Solubility0.0368 mg/mLALOGPS
logP1.69ALOGPS
logP1.61ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
pKa (Strongest Basic)11.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area212.08 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity173.5 m3·mol-1ChemAxon
Polarizability62.35 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7082
Blood Brain Barrier-0.9221
Caco-2 permeable-0.703
P-glycoprotein substrateSubstrate0.8094
P-glycoprotein inhibitor INon-inhibitor0.7226
P-glycoprotein inhibitor IINon-inhibitor0.9502
Renal organic cation transporterNon-inhibitor0.8492
CYP450 2C9 substrateNon-substrate0.6187
CYP450 2D6 substrateNon-substrate0.7706
CYP450 3A4 substrateNon-substrate0.5547
CYP450 1A2 substrateNon-inhibitor0.8947
CYP450 2C9 inhibitorNon-inhibitor0.8709
CYP450 2D6 inhibitorNon-inhibitor0.922
CYP450 2C19 inhibitorNon-inhibitor0.8182
CYP450 3A4 inhibitorNon-inhibitor0.9296
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9824
Ames testNon AMES toxic0.7162
CarcinogenicityNon-carcinogens0.9257
BiodegradationNot ready biodegradable0.8206
Rat acute toxicity2.5130 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9813
hERG inhibition (predictor II)Non-inhibitor0.7955
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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Dipeptides
Alternative Parents
Phenylalanine and derivatives / Leucine and derivatives / N-carbamoyl-alpha amino acids / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Phenylpropanoic acids / Beta amino acids and derivatives / Amphetamines and derivatives / N-acyl amines / Hydropyrimidines
show 12 more
Substituents
Alpha-dipeptide / Phenylalanine or derivatives / Leucine or derivatives / N-acyl-alpha amino acid or derivatives / N-carbamoyl-alpha-amino acid / N-carbamoyl-alpha-amino acid or derivatives / Alpha-amino acid amide / 3-phenylpropanoic-acid / Beta amino acid or derivatives / N-substituted-alpha-amino acid
show 31 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
peptide (CHEBI:41470)

Targets

Kind
Protein
Organism
Pseudomonas maltophilia
Pharmacological action
Unknown
General Function
Carbon-nitrogen ligase activity, with glutamine as amido-n-donor
Specific Function
Not Available
Gene Name
pam
Uniprot ID
Q8RJN5
Uniprot Name
Peptide amidase
Molecular Weight
57078.985 Da
References
  1. 1M21: Crystal Structure Analysis Of The Peptide Amidase Pam In Complex With The Competitive Inhibitor Chymostatin [Link]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2018 04:40