SU-11652
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Identification
- Generic Name
- SU-11652
- DrugBank Accession Number
- DB08009
- Background
SU-11652 is a tyrosine kinase inhibitor.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 414.928
Monoisotopic: 414.182253835 - Chemical Formula
- C22H27ClN4O2
- Synonyms
- Not Available
- External IDs
- SU 11652
- SU-11652
- SU11652
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCalcium/calmodulin-dependent protein kinase type 1G 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
- 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
- Pyrrole carboxamides / Substituted pyrroles / Aryl chlorides / Benzenoids / Vinylogous amides / Heteroaromatic compounds / Trialkylamines / Secondary carboxylic acid amides / Amino acids and derivatives / Lactams show 6 more
- Substituents
- Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1C7AZL970U
- CAS number
- 326914-10-7
- InChI Key
- XPLJEFSRINKZLC-ATVHPVEESA-N
- InChI
- InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
- IUPAC Name
- 5-{[(3Z)-5-chloro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
- SMILES
- CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(Cl)C=C3)=C1C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5329103
- PubChem Substance
- 99444480
- ChemSpider
- 4486265
- BindingDB
- 4815
- ChEBI
- 132084
- ChEMBL
- CHEMBL13485
- ZINC
- ZINC000003989259
- PDBe Ligand
- J60
- PDB Entries
- 2jam / 2xik / 4nzw / 6m12
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 0.022 mg/mL ALOGPS logP 3.64 ALOGPS logP 3.39 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 11.27 Chemaxon pKa (Strongest Basic) 9.04 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 77.23 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 120.85 m3·mol-1 Chemaxon Polarizability 47.23 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9939 Blood Brain Barrier + 0.7508 Caco-2 permeable - 0.5756 P-glycoprotein substrate Substrate 0.8543 P-glycoprotein inhibitor I Inhibitor 0.555 P-glycoprotein inhibitor II Inhibitor 0.5644 Renal organic cation transporter Non-inhibitor 0.7079 CYP450 2C9 substrate Non-substrate 0.8447 CYP450 2D6 substrate Non-substrate 0.7768 CYP450 3A4 substrate Substrate 0.6781 CYP450 1A2 substrate Inhibitor 0.5183 CYP450 2C9 inhibitor Non-inhibitor 0.6229 CYP450 2D6 inhibitor Non-inhibitor 0.6475 CYP450 2C19 inhibitor Non-inhibitor 0.5682 CYP450 3A4 inhibitor Inhibitor 0.5613 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7506 Ames test Non AMES toxic 0.57 Carcinogenicity Non-carcinogens 0.7637 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6664 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7828 hERG inhibition (predictor II) Inhibitor 0.7771
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0002900000-1b7f997294a35b47f333 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fdn-0098100000-a9e2cc2cc5f5a5cdd294 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0000900000-c512a0e62ccfcfc53aa7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-0093000000-68b13013acb70e0f08df Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-9462400000-50442ccacb7df33b2d70 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0089-9056000000-e8f6c563c86e5efb0c29 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]- 206.36272 predictedDeepCCS 1.0 (2019) [M+H]+ 208.72072 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.56967 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Calmodulin-dependent protein kinase activity
- Specific Function
- Calcium/calmodulin-dependent protein kinase belonging to a proposed calcium-triggered signaling cascade. In vitro phosphorylates transcription factor CREB1 (By similarity).
- Gene Name
- CAMK1G
- Uniprot ID
- Q96NX5
- Uniprot Name
- Calcium/calmodulin-dependent protein kinase type 1G
- Molecular Weight
- 53086.475 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 21:27 / Updated at June 12, 2020 16:52