NAV

Z-Ala Prolinal

Identification

Generic Name
Z-Ala Prolinal
DrugBank Accession Number
DB04033
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 320.3404
Monoisotopic: 320.13722176
Chemical Formula
C16H20N2O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProlyl endopeptidase PepNot AvailableMyxococcus xanthus
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
Not Available
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
Proline and derivatives / N-acyl-L-alpha-amino acids / Alpha amino acid amides / Benzyloxycarbonyls / Pyrrolidine carboxylic acids / N-acylpyrrolidines / Tertiary carboxylic acid amides / Carbamate esters / Organic carbonic acids and derivatives / Azacyclic compounds
show 7 more
Substituents
Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzyloxycarbonyl / Carbamic acid ester / Carbonic acid derivative / Carbonyl group
show 21 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
P6X7ZC6L89
CAS number
Not Available
InChI Key
RSSOZTMMMIWOJB-AAEUAGOBSA-N
InChI
InChI=1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1
IUPAC Name
(2S)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]pyrrolidine-2-carboxylic acid
SMILES
[H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(O)=O

References

General References
Not Available
PubChem Compound
5388928
PubChem Substance
46508805
ChemSpider
4534974
ZINC
ZINC000001575977
PDBe Ligand
ZAH
PDB Entries
2bkl

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 Solubility0.897 mg/mLALOGPS
logP0.97ALOGPS
logP1.32Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.63Chemaxon
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area95.94 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity81.16 m3·mol-1Chemaxon
Polarizability32.82 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8051
Blood Brain Barrier-0.7042
Caco-2 permeable-0.7731
P-glycoprotein substrateSubstrate0.6851
P-glycoprotein inhibitor INon-inhibitor0.7325
P-glycoprotein inhibitor IIInhibitor0.5
Renal organic cation transporterNon-inhibitor0.7937
CYP450 2C9 substrateNon-substrate0.7823
CYP450 2D6 substrateNon-substrate0.8392
CYP450 3A4 substrateNon-substrate0.6065
CYP450 1A2 substrateNon-inhibitor0.7182
CYP450 2C9 inhibitorNon-inhibitor0.9055
CYP450 2D6 inhibitorNon-inhibitor0.917
CYP450 2C19 inhibitorNon-inhibitor0.6394
CYP450 3A4 inhibitorNon-inhibitor0.8093
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6734
Ames testNon AMES toxic0.8659
CarcinogenicityNon-carcinogens0.9505
BiodegradationNot ready biodegradable0.8566
Rat acute toxicity1.9366 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9145
hERG inhibition (predictor II)Non-inhibitor0.7933
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-054o-9450000000-5b3edddad180e28b837c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1926000000-76700711ac169b0f220d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0159-4905000000-5c11c267f1a6d808932f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00r5-9801000000-73ac506b8b1645526d32
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-7900000000-3beb3a152d362048c117
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-11f4e174d4e0bef98f3e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9810000000-ed16dc81df37aafa6d7a
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]-169.14012
predicted
DeepCCS 1.0 (2019)
[M+H]+171.49812
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.0278
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prolyl endopeptidase Pep
Kind
Protein
Organism
Myxococcus xanthus
Pharmacological action
Unknown
General Function
Serine-type exopeptidase activity
Specific Function
Not Available
Gene Name
pep
Uniprot ID
Q9X5N2
Uniprot Name
Prolyl endopeptidase Pep
Molecular Weight
76847.12 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

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