SU9516

Identification

Generic Name
SU9516
DrugBank Accession Number
DB03428
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 241.2453
Monoisotopic: 241.085126611
Chemical Formula
C13H11N3O2
Synonyms
Not Available

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 2
inhibitor
Humans
UCyclin-dependent kinase 5
inhibitor
Humans
UCyclin-dependent kinase 1
binder
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
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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 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
Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dihydroindole
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
FD2SWT2SDI
CAS number
Not Available
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-yl)methylidene]-5-methoxy-2,3-dihydro-1H-indol-2-one
SMILES
COC1=CC=C2NC(=O)\C(=C/C3=CN=CN3)C2=C1

References

General References
Not Available
PubChem Compound
5289419
PubChem Substance
46509014
ChemSpider
4451397
BindingDB
7238
ChEMBL
CHEMBL258805
ZINC
ZINC000014806879
Therapeutic Targets Database
DNC001389
PDBe Ligand
SU9
PDB Entries
1pf8 / 3py0 / 3py1 / 6guc / 6yg4

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 Solubility0.323 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-MSsplash10-03di-0790000000-3f06582a989167aa5432
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-00ba-2940000000-b7dff73bd3d65b5fe329
MS/MS Spectrum - , positiveLC-MS/MSsplash10-00ba-2940000000-b7dff73bd3d65b5fe329
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-7cc4575d22b6a8752c52
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-c59f4b0295a2994cea27
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-b1838a624c73e1925009
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0940000000-c92151b4962d233b98ea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1190000000-17237d36f97223119bd7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-5910000000-4ca9c6731ce07e9de244
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-159.67778
predicted
DeepCCS 1.0 (2019)
[M+H]+162.03578
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.12892
predicted
DeepCCS 1.0 (2019)

Targets

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Details
1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]
  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. [Article]
  4. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
Details
2. Cyclin-dependent kinase 5
Kind
Protein
Organism
Humans
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. [Article]
Details
3. Cyclin-dependent kinase 1
Kind
Protein
Organism
Humans
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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52