NAV

3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE

Identification

Generic Name
3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
DrugBank Accession Number
DB07461
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 273.3303
Monoisotopic: 273.147726867
Chemical Formula
C15H19N3O2
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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 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
Aralkylamines / Pyridazines and derivatives / Diazinanes / Benzene and substituted derivatives / Pyrazolidines / Carboxylic acid hydrazides / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Monoalkylamines
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Substituents
1,2-diazinane / Aldehyde / Alpha-amino acid or derivatives / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid hydrazide
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
aldehyde, pyrazolopyridazine (CHEBI:41104)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JVDDTUQPPBUQDD-DZGCQCFKSA-N
InChI
InChI=1S/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/t13-,15+/m0/s1
IUPAC Name
(1S,7S)-7-amino-7-benzyl-8-oxo-hexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde
SMILES
[H][C@]1(CCN2CC[C@@](N)(CC3=CC=CC=C3)C(=O)N12)C=O

References

General References
Not Available
PubChem Compound
5287789
PubChem Substance
99443932
ChemSpider
4450088
ZINC
ZINC000031260442
PDBe Ligand
BIC

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility13.3 mg/mLALOGPS
logP-0.17ALOGPS
logP-0.25Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)17.29Chemaxon
pKa (Strongest Basic)7.89Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area66.64 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity75.59 m3·mol-1Chemaxon
Polarizability27.95 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9519
Caco-2 permeable-0.6446
P-glycoprotein substrateSubstrate0.6876
P-glycoprotein inhibitor IInhibitor0.6714
P-glycoprotein inhibitor IINon-inhibitor0.6699
Renal organic cation transporterNon-inhibitor0.6049
CYP450 2C9 substrateNon-substrate0.883
CYP450 2D6 substrateNon-substrate0.6652
CYP450 3A4 substrateSubstrate0.6147
CYP450 1A2 substrateNon-inhibitor0.824
CYP450 2C9 inhibitorNon-inhibitor0.7261
CYP450 2D6 inhibitorInhibitor0.5886
CYP450 2C19 inhibitorNon-inhibitor0.7041
CYP450 3A4 inhibitorNon-inhibitor0.5595
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7967
Ames testNon AMES toxic0.5399
CarcinogenicityNon-carcinogens0.8742
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6281 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8183
hERG inhibition (predictor II)Non-inhibitor0.5302
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-MSsplash10-002f-9310000000-23bc239171b6ea9c09f2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-d1fc86d3f0e9f46a7345
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-5b737962b50e5a6ea38b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0190000000-ccef84fe7c01defffc7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-0090000000-dc0cba486df18ee310e8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ukc-1290000000-335383a57afeeae441f2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fbc-1960000000-04ef32076ed69dff9715
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]-159.14436
predicted
DeepCCS 1.0 (2019)
[M+H]+161.50237
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.17406
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 21:21 / Updated at June 12, 2020 16:52