Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine
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Identification
- Generic Name
- Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine
- DrugBank Accession Number
- DB04478
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 301.365
Monoisotopic: 301.120860189 - Chemical Formula
- C11H19N5O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USorbitol dehydrogenase Not Available Humans - 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 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
- Alcohol / Aminopyrimidine / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Dialkylarylamine / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / N-arylpiperazine show 11 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- N-arylpiperazine, aminopyrimidine (CHEBI:40157)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ZI4EMQ9WYE
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1pl6
Clinical Trials
- 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
Property Value Source Water Solubility 8.78 mg/mL ALOGPS logP -0.66 ALOGPS logP -0.69 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 13.55 Chemaxon pKa (Strongest Basic) 4.82 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 89.87 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 76.28 m3·mol-1 Chemaxon Polarizability 30.97 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9963 Blood Brain Barrier + 0.7554 Caco-2 permeable - 0.6467 P-glycoprotein substrate Substrate 0.5568 P-glycoprotein inhibitor I Non-inhibitor 0.5305 P-glycoprotein inhibitor II Non-inhibitor 0.8099 Renal organic cation transporter Non-inhibitor 0.7149 CYP450 2C9 substrate Non-substrate 0.755 CYP450 2D6 substrate Non-substrate 0.7553 CYP450 3A4 substrate Non-substrate 0.5584 CYP450 1A2 substrate Non-inhibitor 0.7508 CYP450 2C9 inhibitor Non-inhibitor 0.8499 CYP450 2D6 inhibitor Non-inhibitor 0.8476 CYP450 2C19 inhibitor Non-inhibitor 0.7769 CYP450 3A4 inhibitor Non-inhibitor 0.7574 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8131 Ames test Non AMES toxic 0.6269 Carcinogenicity Non-carcinogens 0.6768 Biodegradation Not ready biodegradable 0.9504 Rat acute toxicity 2.5514 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.754 hERG inhibition (predictor II) Inhibitor 0.698
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-7910000000-de0bd9714014fbaed9d6 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-ebe7ab5400aeb6a811e3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0209000000-d538275045e1a0bc40d0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0m06-1592000000-6f4a53664cd8bde9765f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-0279000000-3574727d1e199092820c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0iml-0930000000-d8a041434ecd257cc24b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-4970000000-b9a2e7e9003d1e7d63a6 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.1279337 predictedDarkChem Lite v0.1.0 [M-H]- 168.88489 predictedDeepCCS 1.0 (2019) [M+H]+ 182.5852337 predictedDarkChem Lite v0.1.0 [M+H]+ 171.24289 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.9789337 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.33604 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSorbitol dehydrogenase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Polyol dehydrogenase that catalyzes the reversible NAD(+)-dependent oxidation of various sugar alcohols. Is mostly active with D-sorbitol (D-glucitol), L-threitol, xylitol and ribitol as substrates, leading to the C2-oxidized products D-fructose, L-erythrulose, D-xylulose, and D-ribulose, respectively (PubMed:3365415). Is a key enzyme in the polyol pathway that interconverts glucose and fructose via sorbitol, which constitutes an important alternate route for glucose metabolism. The polyol pathway is believed to be involved in the etiology of diabetic complications, such as diabetic neuropathy and retinopathy, induced by hyperglycemia (PubMed:12962626, PubMed:25105142, PubMed:29966615). May play a role in sperm motility by using sorbitol as an alternative energy source for sperm motility (PubMed:16278369). May have a more general function in the metabolism of secondary alcohols since it also catalyzes the stereospecific oxidation of (2R,3R)-2,3-butanediol. To a lesser extent, can also oxidize L-arabinitol, galactitol and D-mannitol and glycerol in vitro. Oxidizes neither ethanol nor other primary alcohols. Cannot use NADP(+) as the electron acceptor (PubMed:3365415)
- Specific Function
- (R,R)-butanediol dehydrogenase activity
- Gene Name
- SORD
- Uniprot ID
- Q00796
- Uniprot Name
- Sorbitol dehydrogenase
- Molecular Weight
- 38324.25 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52