Identification
- Generic Name
- CAN-508
- DrugBank Accession Number
- DB07731
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for CAN-508 (DB07731)
- Weight
-
Average: 218.2153
Monoisotopic: 218.091608972 - Chemical Formula
- C9H10N6O
- Synonyms
- Not Available
- External IDs
-
- CAN-508
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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
- Chemical TaxonomyProvided byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- 1-hydroxy-2-unsubstituted benzenoids
- Direct Parent
- 1-hydroxy-2-unsubstituted benzenoids
- Alternative Parents
- Imidolactams/Benzene and substituted derivatives/Pyrazoles/Heteroaromatic compounds/Azo compounds/Propargyl-type 1,3-dipolar organic compounds/Azacyclic compounds/Primary amines/Organopnictogen compounds/Organooxygen compounds show 1 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid/Amine/Aromatic heteromonocyclic compound/Azacycle/Azo compound/Azole/Heteroaromatic compound/Hydrocarbon derivative/Imidolactam/Monocyclic benzene moiety show 10 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ZG0O47K626
- CAS number
- 140651-18-9
- InChI Key
- AYZRKFOEZQBUEA-OUKQBFOZSA-N
- InChI
-
InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+
- 国际命名
-
4-[(1E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol
- SMILES
-
NC1=C(\N=N\C2=CC=C(O)C=C2)C(N)=NN1
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 9859248
- PubChem Substance
- 99444202
- ChemSpider
- 21396024
- ChEMBL
- CHEMBL215205
- ZINC
- ZINC000100035856
- PDBe Ligand
- F18
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 0.424 mg/mL ALOGPS logP 1.96 ALOGPS logP 1.41 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 7.9 Chemaxon pKa (Strongest Basic) 4.59 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 125.67 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 65.01米3·mol-1 Chemaxon Polarizability 21.65 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like规则 No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.9087 Blood Brain Barrier + 0.8854 Caco-2 permeable - 0.5257 P-glycoprotein substrate Non-substrate 0.7146 P-glycoprotein inhibitor I Non-inhibitor 0.968 P-glycoprotein inhibitor II Non-inhibitor 0.992 Renal organic cation transporter Non-inhibitor 0.8632 CYP450 2C9 substrate Non-substrate 0.7941 CYP450 2D6 substrate Non-substrate 0.8435 CYP450 3A4 substrate Non-substrate 0.7388 CYP450 1A2 substrate Inhibitor 0.6963 CYP450 2C9 inhibitor Non-inhibitor 0.8371 CYP450 2D6 inhibitor Non-inhibitor 0.8522 CYP450 2C19 inhibitor Non-inhibitor 0.5734 CYP450 3A4 inhibitor Non-inhibitor 0.8134 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8024 Ames test AMES toxic 0.6846 Carcinogenicity Non-carcinogens 0.8134 Biodegradation Not ready biodegradable 0.9955 Rat acute toxicity 2.3385 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8835 hERG inhibition (predictor II) Non-inhibitor 0.9049
Spectra
- 质量规范(NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets tounlock new
insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- 分子量
- 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 21:25 / Updated at June 12, 2020 16:52