2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER

Identification

Name
2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER
Accession Number
DB07366
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 334.4133
Monoisotopic: 334.200490718
Chemical Formula
C17H26N4O3
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProthrombinNot AvailableHumans
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
Affected organisms
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 proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Proline and derivatives
Alternative Parents
Alpha amino acid amides / Benzyloxycarbonyls / Pyrrolidinecarboxamides / Pyrrolidine carboxylic acids / Carbamate esters / Organic carbonic acids and derivatives / Carboxylic acid hydrazides / Azacyclic compounds / Organopnictogen compounds / Organic oxides
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Substituents
Alpha-amino acid amide / Amine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzyloxycarbonyl / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxylic acid hydrazide
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
carbamate ester, pyrrolidinecarbohydrazide (CHEBI:40707)

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MOCIXHUQBOUBAK-HNNXBMFYSA-N
InChI
InChI=1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1
IUPAC Name
benzyl (2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidine-1-carboxylate
SMILES
[H][[email protected]]1(CCCN1C(=O)OCC1=CC=CC=C1)C(=O)NNCCCCN

References

General References
Not Available
PubChem Compound
444238
PubChem Substance
99443837
ChemSpider
392226
ZINC
ZINC000003874384
PDBe Ligand
ALZ
PDB Entries
1afe

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 Solubility0.47 mg/mLALOGPS
logP0.08ALOGPS
logP0.76ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)12.4ChemAxon
pKa (Strongest Basic)10.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.69 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity101.96 m3·mol-1ChemAxon
Polarizability37.28 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9974
Blood Brain Barrier+0.8521
Caco-2 permeable-0.6424
P-glycoprotein substrateNon-substrate0.5178
P-glycoprotein inhibitor INon-inhibitor0.5631
P-glycoprotein inhibitor IINon-inhibitor0.8942
Renal organic cation transporterNon-inhibitor0.7928
CYP450 2C9 substrateNon-substrate0.9051
CYP450 2D6 substrateNon-substrate0.8081
CYP450 3A4 substrateNon-substrate0.6814
CYP450 1A2 substrateNon-inhibitor0.7717
CYP450 2C9 inhibitorNon-inhibitor0.868
CYP450 2D6 inhibitorNon-inhibitor0.892
CYP450 2C19 inhibitorInhibitor0.5439
CYP450 3A4 inhibitorNon-inhibitor0.8637
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8807
Ames testNon AMES toxic0.5926
CarcinogenicityNon-carcinogens0.7844
BiodegradationNot ready biodegradable0.9309
Rat acute toxicity2.2629 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8673
hERG inhibition (predictor II)Non-inhibitor0.7568
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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. [PubMed:10592235]

Drug created on September 15, 2010 15:20 / Updated on June 12, 2020 10:52

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