NAV

Apstatin

Identification

Generic Name
Apstatin
DrugBank Accession Number
DB04092
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 459.5386
Monoisotopic: 459.248169191
Chemical Formula
C23H33N5O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UXaa-Pro aminopeptidaseNot AvailableEscherichia coli (strain K12)
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 hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Peptidomimetics
Sub Class
Hybrid peptides
Direct Parent
Hybrid peptides
Alternative Parents
N-acyl-alpha amino acids and derivatives / Proline and derivatives / Alpha amino acid amides / Alanine and derivatives / Beta amino acids and derivatives / Amphetamines and derivatives / Pyrrolidinecarboxamides / N-acylpyrrolidines / Aralkylamines / Monosaccharides
show 10 more
Substituents
Alanine or derivatives / Alcohol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Amphetamine or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle
show 29 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
JZK8P9AG86
CAS number
160470-73-5
InChI Key
YVUUZAPYLPWFHE-HXFGRODQSA-N
InChI
InChI=1S/C23H33N5O5/c1-14(20(25)30)26-21(31)17-9-5-11-27(17)22(32)18-10-6-12-28(18)23(33)19(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,29H,5-6,9-13,24H2,1H3,(H2,25,30)(H,26,31)/t14-,16+,17-,18-,19-/m0/s1
IUPAC Name
(2S)-2-{[(2S)-1-[(2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}propanamide
SMILES
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(N)=O

References

General References
Not Available
PubChem Compound
447280
PubChem Substance
46504972
ChemSpider
394420
BindingDB
50078401
ChEMBL
CHEMBL311875

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 Solubility1.92 mg/mLALOGPS
logP-0.41ALOGPS
logP-1.4Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)12.11Chemaxon
pKa (Strongest Basic)8.35Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area159.06 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity120.17 m3·mol-1Chemaxon
Polarizability47.91 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8819
Blood Brain Barrier-0.9754
Caco-2 permeable-0.8187
P-glycoprotein substrateSubstrate0.7309
P-glycoprotein inhibitor INon-inhibitor0.8365
P-glycoprotein inhibitor IINon-inhibitor0.8997
Renal organic cation transporterNon-inhibitor0.8406
CYP450 2C9 substrateNon-substrate0.8589
CYP450 2D6 substrateNon-substrate0.7589
CYP450 3A4 substrateNon-substrate0.5727
CYP450 1A2 substrateNon-inhibitor0.9272
CYP450 2C9 inhibitorNon-inhibitor0.8959
CYP450 2D6 inhibitorNon-inhibitor0.9322
CYP450 2C19 inhibitorNon-inhibitor0.7278
CYP450 3A4 inhibitorNon-inhibitor0.7616
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.948
Ames testNon AMES toxic0.8256
CarcinogenicityNon-carcinogens0.9071
BiodegradationNot ready biodegradable0.9531
Rat acute toxicity2.1807 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9736
hERG inhibition (predictor II)Non-inhibitor0.6867
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/MSsplash10-03fr-3492700000-6cbbe750de2d949038bf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1126900000-d518118d49e70fb2ce4d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01di-5911100000-3ebe76ac97e5a4eaa63e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3749000000-f2a6bcf51947666119e4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-5922000000-1b72c6c2da070938318f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9844200000-633a3caaed0e0b8cc5c7
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.76009
predicted
DeepCCS 1.0 (2019)
[M+H]+200.92085
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.76994
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Xaa-Pro aminopeptidase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metallopeptidase activity
Specific Function
Not Available
Gene Name
pepP
Uniprot ID
P15034
Uniprot Name
Xaa-Pro aminopeptidase
Molecular Weight
49815.05 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52