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[[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE

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Identification

Generic Name
[[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE
DrugBank Accession Number
DB07934
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 466.617
Monoisotopic: 466.248800355
Chemical Formula
C22H36N5O4S
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 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
N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / N-acylpiperidines / Secondary alkylarylamines / Aminopyridines and derivatives / Pyridinium derivatives / Organosulfonamides / Organic sulfonamides / Tertiary carboxylic acid amides / Aminosulfonyl compounds
show 8 more
Substituents
Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid or derivatives / Aminopyridine / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group
show 27 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyridinium salt, N-acylpiperidine, glycine derivative, amino acid amide, sulfonamide (CHEBI:43368)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KMUXFASJKPVMGU-HXUWFJFHSA-O
InChI
InChI=1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/t20-/m1/s1
IUPAC Name
4-{[(3R)-3-(2-cyclohexanesulfonamidoacetamido)-4-oxo-4-(piperidin-1-yl)butyl]amino}pyridin-1-ium
SMILES
[H][C@](CCNC1=CC=[NH+]C=C1)(NC(=O)CNS(=O)(=O)C1CCCCC1)C(=O)N1CCCCC1

References

General References
Not Available
PubChem Compound
448953
PubChem Substance
99444405
ChemSpider
395603
PDBe Ligand
I11
PDB Entries
1uvs

Clinical Trials

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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 Solubility0.0923 mg/mLALOGPS
logP-0.21ALOGPS
logP-0.29Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.73Chemaxon
pKa (Strongest Basic)8.78Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area121.75 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity124.87 m3·mol-1Chemaxon
Polarizability51.55 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8746
Blood Brain Barrier+0.7165
Caco-2 permeable-0.6844
P-glycoprotein substrateSubstrate0.6191
P-glycoprotein inhibitor IInhibitor0.586
P-glycoprotein inhibitor IINon-inhibitor0.951
Renal organic cation transporterNon-inhibitor0.8453
CYP450 2C9 substrateNon-substrate0.716
CYP450 2D6 substrateNon-substrate0.7888
CYP450 3A4 substrateNon-substrate0.546
CYP450 1A2 substrateNon-inhibitor0.8876
CYP450 2C9 inhibitorNon-inhibitor0.6867
CYP450 2D6 inhibitorNon-inhibitor0.7476
CYP450 2C19 inhibitorNon-inhibitor0.6511
CYP450 3A4 inhibitorNon-inhibitor0.7311
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7836
Ames testNon AMES toxic0.6325
CarcinogenicityNon-carcinogens0.8161
BiodegradationNot ready biodegradable0.8339
Rat acute toxicity2.4396 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7694
hERG inhibition (predictor II)Inhibitor0.7573
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.37135
predicted
DeepCCS 1.0 (2019)
[M+H]+212.76692
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.67943
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General 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 homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
Specific Function
Calcium ion binding
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 21:27 / Updated at June 12, 2020 16:52