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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
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
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52