NAV

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

Identification

Generic Name
2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER
DrugBank Accession Number
DB07366
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 334.4133
Monoisotopic: 334.200490718
Chemical Formula
C17H26N4O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

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
show 3 more
Substituents
Alpha-amino acid amide / Amine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzyloxycarbonyl / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxylic acid hydrazide
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
carbamate ester, pyrrolidinecarbohydrazide (CHEBI:40707)
Affected organisms
Not Available

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][C@]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-MSsplash10-0udl-9280000000-cd02f03a5f9b9810169b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00n0-1279000000-6542d45292ec46749be5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0129000000-538d10d1fbacad17dfb5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-9211000000-986ad82e0493d48d6c39
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-4900000000-a965b645688f1a6bad9a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-9700000000-197654c4fea552712271
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05bf-4900000000-0e11e8cceebebf9ac077
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]-165.80513
predicted
DeepCCS 1.0 (2019)
[M+H]+168.16313
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.99977
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
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. [Article]

Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52