4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE
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Identification
- Generic Name
- 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE
- DrugBank Accession Number
- DB07687
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 402.474
Monoisotopic: 402.158642678 - Chemical Formula
- C17H22N8O2S
- 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
- Triazolopyrimidines / Benzenesulfonyl compounds / Aniline and substituted anilines / Aminopyrimidines and derivatives / Secondary alkylarylamines / Cyclohexylamines / Organosulfonamides / Imidolactams / Heteroaromatic compounds / Triazoles show 6 more
- Substituents
- 1,2,4-triazole / Amine / Aminopyrimidine / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group 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
- LVRKQJAEQWVSCM-HAQNSBGRSA-N
- InChI
- InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12-
- IUPAC Name
- 4-[(5-{[(1r,4r)-4-aminocyclohexyl]amino}-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1-sulfonamide
- SMILES
- [H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC2=NC=NN2C(NC2=CC=C(C=C2)S(N)(=O)=O)=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2c6l
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 0.0655 mg/mL ALOGPS logP 1.58 ALOGPS logP 0.28 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 10.93 Chemaxon pKa (Strongest Basic) 10.28 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 153.32 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 118.35 m3·mol-1 Chemaxon Polarizability 42.13 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8993 Caco-2 permeable - 0.5924 P-glycoprotein substrate Non-substrate 0.6878 P-glycoprotein inhibitor I Non-inhibitor 0.8411 P-glycoprotein inhibitor II Non-inhibitor 0.8548 Renal organic cation transporter Non-inhibitor 0.7296 CYP450 2C9 substrate Non-substrate 0.8177 CYP450 2D6 substrate Non-substrate 0.8348 CYP450 3A4 substrate Non-substrate 0.6519 CYP450 1A2 substrate Inhibitor 0.5724 CYP450 2C9 inhibitor Non-inhibitor 0.6942 CYP450 2D6 inhibitor Non-inhibitor 0.8816 CYP450 2C19 inhibitor Non-inhibitor 0.6705 CYP450 3A4 inhibitor Non-inhibitor 0.688 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7485 Ames test Non AMES toxic 0.6688 Carcinogenicity Non-carcinogens 0.8849 Biodegradation Not ready biodegradable 0.9972 Rat acute toxicity 2.4256 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7943 hERG inhibition (predictor II) Non-inhibitor 0.6514
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f79-0009500000-bc4a2dd6936a64976afc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-3814732e89d9a0d10b80 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udr-0008900000-9902fec8e6ffb196ccd2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0014900000-0aac3375482633a0756e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fi1-0029100000-ad9ee1d93b7c380195e7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-7397000000-56c6646326910f2ff27c 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]- 190.30766 predictedDeepCCS 1.0 (2019) [M+H]+ 192.70323 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.61575 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
- 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 21:24 / Updated at June 12, 2020 16:52