NAV

Cyclo(prolylglycyl)

Identification

Generic Name
Cyclo(prolylglycyl)
DrugBank Accession Number
DB04541
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 154.1665
Monoisotopic: 154.074227574
Chemical Formula
C7H10N2O2
Synonyms
  • (S)-Hexahydropyrrolo(1,2-a)pyrazine-1,4-dione-4-17O
  • Cyclo(pro-gly)
  • Cyclo(pro-O-gly)
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UChitinase BNot AvailableSerratia marcescens
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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
2,5-dioxopiperazines / N-alkylpiperazines / Tertiary carboxylic acid amides / Pyrrolidines / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
1,4-diazinane / 2,5-dioxopiperazine / Aliphatic heteropolycyclic compound / Alpha-amino acid or derivatives / Azacycle / Carbonyl group / Carboxamide group / Dioxopiperazine / Hydrocarbon derivative / Lactam
show 12 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
W7O69J5F2B
CAS number
97011-16-0
InChI Key
OWOHLURDBZHNGG-YFKPBYRVSA-N
InChI
InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1
IUPAC Name
(8aS)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
[H][C@@]12CCCN1C(=O)CNC2=O

References

General References
Not Available
PubChem Compound
126154
PubChem Substance
46504964
ChemSpider
112149
ChEMBL
CHEMBL360216
ZINC
ZINC000000402826
PDBe Ligand
GIO
PDB Entries
1w1p

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 Solubility197.0 mg/mLALOGPS
logP-1.6ALOGPS
logP-1.4Chemaxon
logS0.11ALOGPS
pKa (Strongest Acidic)11.35Chemaxon
pKa (Strongest Basic)-4.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area49.41 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity37.79 m3·mol-1Chemaxon
Polarizability15.11 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9798
Blood Brain Barrier+0.9867
Caco-2 permeable-0.6026
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.7357
P-glycoprotein inhibitor IINon-inhibitor0.9666
Renal organic cation transporterNon-inhibitor0.5671
CYP450 2C9 substrateNon-substrate0.8973
CYP450 2D6 substrateNon-substrate0.6042
CYP450 3A4 substrateNon-substrate0.5303
CYP450 1A2 substrateNon-inhibitor0.8054
CYP450 2C9 inhibitorNon-inhibitor0.9212
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.8527
CYP450 3A4 inhibitorNon-inhibitor0.993
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.935
Ames testNon AMES toxic0.7915
CarcinogenicityNon-carcinogens0.9521
BiodegradationNot ready biodegradable0.9808
Rat acute toxicity2.2647 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8671
hERG inhibition (predictor II)Non-inhibitor0.9265
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/MSsplash10-0a4i-0900000000-a9aaab95aaebd771751f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-08706c02b0a3dc2a1d80
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-9700000000-6d51553b877b2cf81118
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-7900000000-b887741fb10f4b48cd77
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9100000000-e7eb0d274898f5249244
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-d841e4934f4c8553ea4d
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]-130.8373226
predicted
DarkChem Lite v0.1.0
[M-H]-130.22237
predicted
DeepCCS 1.0 (2019)
[M+H]+131.3915226
predicted
DarkChem Lite v0.1.0
[M+H]+132.99245
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.9486226
predicted
DarkChem Lite v0.1.0
[M+Na]+142.18294
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Chitinase B
Kind
Protein
Organism
Serratia marcescens
Pharmacological action
Unknown
General Function
Chitinase activity
Specific Function
Not Available
Gene Name
chiB
Uniprot ID
P11797
Uniprot Name
Chitinase B
Molecular Weight
55463.97 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