Chymostatin
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Identification
- Generic Name
- Chymostatin
- DrugBank Accession Number
- DB01683
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 607.712
Monoisotopic: 607.311832068 - Chemical Formula
- C31H41N7O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeptide amidase Not Available Pseudomonas 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- W7MU4REM7L
- 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
- External Links
Clinical Trials
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
Property Value Source Water Solubility 0.0182 mg/mL ALOGPS logP 1.03 ALOGPS logP -0.39 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 3.41 Chemaxon pKa (Strongest Basic) 10.99 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 201.61 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 171.93 m3·mol-1 Chemaxon Polarizability 61.91 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7082 Blood Brain Barrier - 0.9221 Caco-2 permeable - 0.703 P-glycoprotein substrate Substrate 0.8094 P-glycoprotein inhibitor I Non-inhibitor 0.7226 P-glycoprotein inhibitor II Non-inhibitor 0.9502 Renal organic cation transporter Non-inhibitor 0.8492 CYP450 2C9 substrate Non-substrate 0.6187 CYP450 2D6 substrate Non-substrate 0.7706 CYP450 3A4 substrate Non-substrate 0.5547 CYP450 1A2 substrate Non-inhibitor 0.8947 CYP450 2C9 inhibitor Non-inhibitor 0.8709 CYP450 2D6 inhibitor Non-inhibitor 0.922 CYP450 2C19 inhibitor Non-inhibitor 0.8182 CYP450 3A4 inhibitor Non-inhibitor 0.9296 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9824 Ames test Non AMES toxic 0.7162 Carcinogenicity Non-carcinogens 0.9257 Biodegradation Not ready biodegradable 0.8206 Rat acute toxicity 2.5130 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9813 hERG inhibition (predictor II) Non-inhibitor 0.7955
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsPeptide amidase
- 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
- 1M21: Crystal Structure Analysis Of The Peptide Amidase Pam In Complex With The Competitive Inhibitor Chymostatin [Link]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51