Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine

Identification

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Name
Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine
Accession Number
DB04478  (EXPT00235)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 301.365
Monoisotopic: 301.120860189
Chemical Formula
C11H19N5O3S
InChI Key
XDTHNROWHAAVPJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3
IUPAC Name
4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide
SMILES
CN(C)S(=O)(=O)N1CCN(CC1)C1=CC=NC(CO)=N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USorbitol dehydrogenaseNot 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
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

References

General References
Not Available
External Links
PubChem Compound
132302
PubChem Substance
46507845
ChemSpider
116843
BindingDB
50102723
ChEMBL
CHEMBL90488
HET
572
PDB Entries
1pl6

Clinical Trials

Clinical Trials
Not Available

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 Solubility8.78 mg/mLALOGPS
logP-0.66ALOGPS
logP-0.69ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)13.55ChemAxon
pKa (Strongest Basic)4.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.87 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.28 m3·mol-1ChemAxon
Polarizability30.97 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9963
Blood Brain Barrier+0.7554
Caco-2 permeable-0.6467
P-glycoprotein substrateSubstrate0.5568
P-glycoprotein inhibitor INon-inhibitor0.5305
P-glycoprotein inhibitor IINon-inhibitor0.8099
Renal organic cation transporterNon-inhibitor0.7149
CYP450 2C9 substrateNon-substrate0.755
CYP450 2D6 substrateNon-substrate0.7553
CYP450 3A4 substrateNon-substrate0.5584
CYP450 1A2 substrateNon-inhibitor0.7508
CYP450 2C9 inhibitorNon-inhibitor0.8499
CYP450 2D6 inhibitorNon-inhibitor0.8476
CYP450 2C19 inhibitorNon-inhibitor0.7769
CYP450 3A4 inhibitorNon-inhibitor0.7574
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8131
Ames testNon AMES toxic0.6269
CarcinogenicityNon-carcinogens0.6768
BiodegradationNot ready biodegradable0.9504
Rat acute toxicity2.5514 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.754
hERG inhibition (predictor II)Inhibitor0.698
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
N-arylpiperazines
Alternative Parents
Piperazinesulfonamides / Dialkylarylamines / Aminopyrimidines and derivatives / Sulfuric acid diamides / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
N-arylpiperazine / Piperazine-1-sulfonamide / Dialkylarylamine / Aminopyrimidine / Sulfuric acid diamide / Pyrimidine / Imidolactam / Organic sulfuric acid or derivatives / Heteroaromatic compound / Azacycle
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
N-arylpiperazine, aminopyrimidine (CHEBI:40157)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Converts sorbitol to fructose. Part of the polyol pathway that plays an important role in sperm physiology. May play a role in the sperm motility by providing an energetic source for sperm.
Gene Name
SORD
Uniprot ID
Q00796
Uniprot Name
Sorbitol dehydrogenase
Molecular Weight
38324.25 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on January 02, 2020 05:28