Identification

Generic Name
CAN-508
DrugBank Accession Number
DB07731
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 218.2153
Monoisotopic: 218.091608972
Chemical Formula
C9H10N6O
Synonyms
Not Available
External IDs
  • CAN-508

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHumans
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
Chemical TaxonomyProvided by Classyfire
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
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Substituents
1-hydroxy-2-unsubstituted benzenoid / Amine / Aromatic heteromonocyclic compound / Azacycle / Azo compound / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Monocyclic benzene moiety
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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+
IUPAC Name
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

General References
Not Available
PubChem Compound
9859248
PubChem Substance
99444202
ChemSpider
21396024
ChEMBL
CHEMBL215205
ZINC
ZINC000100035856
PDBe Ligand
F18

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.424 mg/mLALOGPS
logP1.96ALOGPS
logP1.41Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.9Chemaxon
pKa (Strongest Basic)4.59Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area125.67 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity65.01 m3·mol-1Chemaxon
Polarizability21.65 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9087
Blood Brain Barrier+0.8854
Caco-2 permeable-0.5257
P-glycoprotein substrateNon-substrate0.7146
P-glycoprotein inhibitor INon-inhibitor0.968
P-glycoprotein inhibitor IINon-inhibitor0.992
Renal organic cation transporterNon-inhibitor0.8632
CYP450 2C9 substrateNon-substrate0.7941
CYP450 2D6 substrateNon-substrate0.8435
CYP450 3A4 substrateNon-substrate0.7388
CYP450 1A2 substrateInhibitor0.6963
CYP450 2C9 inhibitorNon-inhibitor0.8371
CYP450 2D6 inhibitorNon-inhibitor0.8522
CYP450 2C19 inhibitorNon-inhibitor0.5734
CYP450 3A4 inhibitorNon-inhibitor0.8134
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8024
Ames testAMES toxic0.6846
CarcinogenicityNon-carcinogens0.8134
BiodegradationNot ready biodegradable0.9955
Rat acute toxicity2.3385 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8835
hERG inhibition (predictor II)Non-inhibitor0.9049
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details
1. Cyclin-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
  1. 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