4-[5-(Trans-4-Aminocyclohexylamino)-3-Isopropylpyrazolo[1,5-a]Pyrimidin-7-Ylamino]-N,N-Dimethylbenzenesulfonamide
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Identification
- Generic Name
- 4-[5-(Trans-4-Aminocyclohexylamino)-3-Isopropylpyrazolo[1,5-a]Pyrimidin-7-Ylamino]-N,N-Dimethylbenzenesulfonamide
- DrugBank Accession Number
- DB01888
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 471.619
Monoisotopic: 471.241644025 - Chemical Formula
- C23H33N7O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Pyrazolo[1,5-a]pyrimidines / Benzenesulfonyl compounds / Aniline and substituted anilines / Secondary alkylarylamines / Aminopyrimidines and derivatives / Cyclohexylamines / Organosulfonamides / Imidolactams / Heteroaromatic compounds / Pyrazoles show 6 more
- Substituents
- Amine / Aminopyrimidine / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group / Cyclohexylamine show 22 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MDIWBYRNTPTYQI-QAQDUYKDSA-N
- InChI
- InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-
- IUPAC Name
- N,N-dimethyl-4-{[3-(propan-2-yl)-5-{[(1r,4r)-4-aminocyclohexyl]amino}pyrazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide
- SMILES
- CC(C)C1=C2N=C(N[C@H]3CC[C@H](N)CC3)C=C(NC3=CC=C(C=C3)S(=O)(=O)N(C)C)N2N=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287990
- PubChem Substance
- 46505465
- BindingDB
- 11428
- ChEMBL
- CHEMBL361348
- PDBe Ligand
- CT9
- PDB Entries
- 1y91
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 0.00934 mg/mL ALOGPS logP 3.03 ALOGPS logP 2.85 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 17.14 Chemaxon pKa (Strongest Basic) 10.45 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 117.65 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 142.5 m3·mol-1 Chemaxon Polarizability 52.8 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.7858 Caco-2 permeable - 0.6066 P-glycoprotein substrate Substrate 0.5241 P-glycoprotein inhibitor I Non-inhibitor 0.6774 P-glycoprotein inhibitor II Non-inhibitor 0.7318 Renal organic cation transporter Non-inhibitor 0.7874 CYP450 2C9 substrate Non-substrate 0.7689 CYP450 2D6 substrate Non-substrate 0.7739 CYP450 3A4 substrate Non-substrate 0.5331 CYP450 1A2 substrate Non-inhibitor 0.561 CYP450 2C9 inhibitor Non-inhibitor 0.6788 CYP450 2D6 inhibitor Non-inhibitor 0.8843 CYP450 2C19 inhibitor Non-inhibitor 0.7095 CYP450 3A4 inhibitor Non-inhibitor 0.7029 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6644 Ames test Non AMES toxic 0.643 Carcinogenicity Non-carcinogens 0.8576 Biodegradation Not ready biodegradable 0.9952 Rat acute toxicity 2.6040 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8199 hERG inhibition (predictor II) Non-inhibitor 0.5852
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-b7c6d7c909c74ec9c7c6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-e9f5b3fe3ac61c9fc1a0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-631c355540b6bbfb5dec Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0001900000-5ac4ec28c0b81197d655 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02ft-0008900000-a8ea750c6240033c4ce6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-9108600000-37a71cf6bf809973cf7c 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]- 216.11858 predictedDeepCCS 1.0 (2019) [M+H]+ 218.51418 predictedDeepCCS 1.0 (2019) [M+Na]+ 224.42667 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52