Chymostatin

Identification

Generic Name
Chymostatin
DrugBank Accession Number
DB01683
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 607.712
Monoisotopic: 607.311832068
Chemical Formula
C31H41N7O6
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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

Adverse Effects
Medicalerrors
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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 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
1,4,5,6-tetrahydropyrimidine / 3-phenylpropanoic-acid / Aldehyde / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenoid
show 31 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
9076-44-2
InChI Key
MRXDGVXSWIXTQL-HYHFHBMOSA-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-({[(S)-(2-imino-1,3-diazinan-4-yl)({[(1S)-3-methyl-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl}butyl]carbamoyl})methyl]carbamoyl}amino)-3-phenylpropanoic acid
SMILES
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C1CCNC(=N)N1)C(=O)N[C@@H](CC1=CC=CC=C1)C=O

References

General References
Not Available
KEGG Compound
C11308
PubChem Compound
5287931
PubChem Substance
46507872
ChemSpider
391398
BindingDB
87059
ChEMBL
CHEMBL247767

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 Solubility0.0182 mg/mLALOGPS
logP1.03ALOGPS
logP-0.39ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.41ChemAxon
pKa (Strongest Basic)10.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area201.61 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity171.93 m3·mol-1ChemAxon
Polarizability61.91 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
Not Available

Targets

Drugtargets
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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 13:24 / Updated on June 12, 2020 16:51