NAV

6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE

Identification

Generic Name
6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE
DrugBank Accession Number
DB06861
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 226.3153
Monoisotopic: 226.168127958
Chemical Formula
C12H22N2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 cyclopentanols. These are compounds containing a cyclopentane ring that carries an alcohol group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Cyclopentanols
Alternative Parents
Cyclic alcohols and derivatives / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Aldehydes
Substituents
Aldehyde / Aliphatic homomonocyclic compound / Amidine / Carbonyl group / Carboximidamide / Carboxylic acid amidine / Cyclic alcohol / Cyclopentanol / Hydrocarbon derivative / Organic nitrogen compound
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FCDJKFJACUMSOZ-AXFHLTTASA-N
InChI
InChI=1S/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/t9-,10+,11-/m0/s1
IUPAC Name
(6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxoheptanimidamide
SMILES
[H][C@](CCCCC(N)=N)(C=O)[C@@]1([H])CCC[C@]1([H])O

References

General References
Not Available
PubChem Compound
6323178
PubChem Substance
99443332
ChemSpider
4883303
ZINC
ZINC000015894724
PDBe Ligand
157
PDB Entries
1qhr

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 Solubility0.437 mg/mLALOGPS
logP0.8ALOGPS
logP0.43Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)14.93Chemaxon
pKa (Strongest Basic)12.88Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area87.17 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity73.55 m3·mol-1Chemaxon
Polarizability25.69 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9279
Blood Brain Barrier+0.8943
Caco-2 permeable-0.6948
P-glycoprotein substrateNon-substrate0.6128
P-glycoprotein inhibitor INon-inhibitor0.9481
P-glycoprotein inhibitor IINon-inhibitor0.9171
Renal organic cation transporterNon-inhibitor0.6249
CYP450 2C9 substrateNon-substrate0.7838
CYP450 2D6 substrateNon-substrate0.7759
CYP450 3A4 substrateNon-substrate0.6906
CYP450 1A2 substrateNon-inhibitor0.8878
CYP450 2C9 inhibitorNon-inhibitor0.9226
CYP450 2D6 inhibitorNon-inhibitor0.9086
CYP450 2C19 inhibitorNon-inhibitor0.9122
CYP450 3A4 inhibitorNon-inhibitor0.9152
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.969
Ames testNon AMES toxic0.7398
CarcinogenicityNon-carcinogens0.9029
BiodegradationNot ready biodegradable0.6688
Rat acute toxicity2.2270 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9397
hERG inhibition (predictor II)Non-inhibitor0.9369
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-MSsplash10-052g-7920000000-2cdf15e795af49a360f7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-003u-0910000000-28133cd18aa8afdac7e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0190000000-a9b834646fb9c833a6fc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-005c-1900000000-f51957a978014c68ada0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05r3-3980000000-e6615c6707ff0bf17e92
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-8900000000-6e1b554ef9d12614dbaa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-9100000000-ce3771029fc8b9b1e798
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]-153.3776
predicted
DeepCCS 1.0 (2019)
[M+H]+155.7356
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.82875
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 21:17 / Updated at June 12, 2020 16:52