Identification

Name
SU9516
Accession Number
DB03428  (EXPT02974)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 241.2453
Monoisotopic: 241.085126611
Chemical Formula
C13H11N3O2
InChI Key
QNUKRWAIZMBVCU-WCIBSUBMSA-N
InChI
InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-
IUPAC Name
(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3-dihydro-1H-indol-2-one
SMILES
COC1=CC=C2NC(=O)\C(=C/C3=CN=CN3)C2=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2
inhibitor
Human
UCyclin-dependent kinase 5
inhibitor
Human
UCyclin-dependent kinase 1
binder
Human
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5289419
PubChem Substance
46509014
ChemSpider
4451397
BindingDB
7238
ChEMBL
CHEMBL258805
Therapeutic Targets Database
DNC001389
HET
SU9
PDB Entries
1pf8 / 3py0 / 3py1

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.323 mg/mLALOGPS
logP1.64ALOGPS
logP0.91ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.59ChemAxon
pKa (Strongest Basic)6.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.01 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.03 m3·mol-1ChemAxon
Polarizability24.93 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9188
Caco-2 permeable+0.5997
P-glycoprotein substrateSubstrate0.5091
P-glycoprotein inhibitor INon-inhibitor0.7126
P-glycoprotein inhibitor IINon-inhibitor0.8429
Renal organic cation transporterNon-inhibitor0.8099
CYP450 2C9 substrateNon-substrate0.8501
CYP450 2D6 substrateNon-substrate0.77
CYP450 3A4 substrateSubstrate0.5202
CYP450 1A2 substrateInhibitor0.9452
CYP450 2C9 inhibitorInhibitor0.7837
CYP450 2D6 inhibitorNon-inhibitor0.6155
CYP450 2C19 inhibitorInhibitor0.6057
CYP450 3A4 inhibitorInhibitor0.796
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7937
Ames testAMES toxic0.6868
CarcinogenicityNon-carcinogens0.9566
BiodegradationNot ready biodegradable0.9242
Rat acute toxicity2.7435 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9357
hERG inhibition (predictor II)Non-inhibitor0.7891
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
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSNot Available
MS/MS Spectrum - , positiveLC-MS/MSsplash10-00ba-2940000000-b7dff73bd3d65b5fe329

Taxonomy

Description
This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolines
Direct Parent
Indolines
Alternative Parents
Anisoles / Alkyl aryl ethers / Imidazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Dihydroindole / Anisole / Alkyl aryl ether / Benzenoid / Azole / Imidazole / Heteroaromatic compound / Carboxamide group / Lactam / Secondary carboxylic acid amide
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Human
Pharmacological action
Unknown
Actions
Inhibitor
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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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. [PubMed:10592235]
  4. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352]
Details
2. Cyclin-dependent kinase 5
Kind
Protein
Organism
Human
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Tau-protein kinase activity
Specific Function
Proline-directed serine/threonine-protein kinase essential for neuronal cell cycle arrest and differentiation and may be involved in apoptotic cell death in neuronal diseases by triggering abortive...
Gene Name
CDK5
Uniprot ID
Q00535
Uniprot Name
Cyclin-dependent-like kinase 5
Molecular Weight
33304.125 Da
References
  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352]
Details
3. Cyclin-dependent kinase 1
Kind
Protein
Organism
Human
Pharmacological action
Unknown
Actions
Binder
General Function
Rna polymerase ii carboxy-terminal domain kinase activity
Specific Function
Plays a key role in the control of the eukaryotic cell cycle by modulating the centrosome cycle as well as mitotic onset; promotes G2-M transition, and regulates G1 progress and G1-S transition via...
Gene Name
CDK1
Uniprot ID
P06493
Uniprot Name
Cyclin-dependent kinase 1
Molecular Weight
34095.14 Da
References
  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:13