Debromohymenialdisine
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Identification
- Generic Name
- Debromohymenialdisine
- DrugBank Accession Number
- DB04367
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 245.2373
Monoisotopic: 245.091274621 - Chemical Formula
- C11H11N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UActivated CDC42 kinase 1 Not Available Humans UDual specificity protein kinase CLK1 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 pyrroloazepines. These are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrroloazepines
- Sub Class
- Not Available
- Direct Parent
- Pyrroloazepines
- Alternative Parents
- Alpha amino acids and derivatives / 2-heteroaryl carboxamides / Azepines / Imidazolinones / Pyrroles / Heteroaromatic compounds / Secondary carboxylic acid amides / Guanidines / Lactams / N-acylimines show 7 more
- Substituents
- 2-heteroaryl carboxamide / 2-imidazoline / Alpha-amino acid or derivatives / Amine / Aromatic heteropolycyclic compound / Azacycle / Azepine / Carbonyl group / Carboxamide group / Carboximidamide show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 125118-55-0
- InChI Key
- JYRJOQGKGMHTOO-VURMDHGXSA-N
- InChI
- InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-
- IUPAC Name
- 2-amino-5-[(4Z)-8-oxo-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-4-ylidene]-4,5-dihydro-1H-imidazol-4-one
- SMILES
- NC1=NC(=O)\C(N1)=C1/CCNC(=O)C2=C1C=CN2
References
- Synthesis Reference
David A. Horne, Kenichi Yakushijin, "Intermediates for the synthesis of debromohymenialdisine and processes thereof." U.S. Patent US6197954, issued December, 1987.
US6197954- General References
- Not Available
- External Links
- PubChem Compound
- 5288032
- PubChem Substance
- 46505283
- ChemSpider
- 4450275
- BindingDB
- 16591
- ChEMBL
- CHEMBL255465
- ZINC
- ZINC000017836932
- PDBe Ligand
- DBQ
- PDB Entries
- 1u4d / 1z57 / 2c3j / 2cn8
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 0.5 mg/mL ALOGPS logP -0.13 ALOGPS logP -1.7 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 14.49 Chemaxon pKa (Strongest Basic) 5.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 112.37 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 64.87 m3·mol-1 Chemaxon Polarizability 23.86 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9921 Blood Brain Barrier + 0.8326 Caco-2 permeable - 0.6093 P-glycoprotein substrate Substrate 0.7497 P-glycoprotein inhibitor I Non-inhibitor 0.8233 P-glycoprotein inhibitor II Non-inhibitor 0.8915 Renal organic cation transporter Non-inhibitor 0.6858 CYP450 2C9 substrate Non-substrate 0.7773 CYP450 2D6 substrate Non-substrate 0.7802 CYP450 3A4 substrate Non-substrate 0.5203 CYP450 1A2 substrate Non-inhibitor 0.5219 CYP450 2C9 inhibitor Non-inhibitor 0.7556 CYP450 2D6 inhibitor Non-inhibitor 0.8343 CYP450 2C19 inhibitor Non-inhibitor 0.6633 CYP450 3A4 inhibitor Non-inhibitor 0.756 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8794 Ames test Non AMES toxic 0.5903 Carcinogenicity Non-carcinogens 0.9329 Biodegradation Not ready biodegradable 0.9303 Rat acute toxicity 2.5770 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9537 hERG inhibition (predictor II) Non-inhibitor 0.6592
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014i-0390000000-526d9ec35eb6738fa73c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-77893166603866b0ebe1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0fdk-0950000000-b519ffa20257b12e1969 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0190000000-b39c005f78de64324162 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004m-2890000000-c8f73f844e99ffa6123a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-0960000000-5448fe8d2021940493b5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-5910000000-b36c67fc055c47cc30be 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]- 159.8752366 predictedDarkChem Lite v0.1.0 [M-H]- 161.4679366 predictedDarkChem Lite v0.1.0 [M-H]- 154.46095 predictedDeepCCS 1.0 (2019) [M+H]+ 160.8082366 predictedDarkChem Lite v0.1.0 [M+H]+ 161.9720366 predictedDarkChem Lite v0.1.0 [M+H]+ 156.81895 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.1252366 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.7850366 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.9121 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsActivated CDC42 kinase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ww domain binding
- Specific Function
- Non-receptor tyrosine-protein and serine/threonine-protein kinase that is implicated in cell spreading and migration, cell survival, cell growth and proliferation. Transduces extracellular signals ...
- Gene Name
- TNK2
- Uniprot ID
- Q07912
- Uniprot Name
- Activated CDC42 kinase 1
- Molecular Weight
- 114567.605 Da
References
2. DetailsDual specificity protein kinase CLK1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine/tyrosine kinase activity
- Specific Function
- Dual specificity kinase acting on both serine/threonine and tyrosine-containing substrates. Phosphorylates serine- and arginine-rich (SR) proteins of the spliceosomal complex and may be a constitue...
- Gene Name
- CLK1
- Uniprot ID
- P49759
- Uniprot Name
- Dual specificity protein kinase CLK1
- Molecular Weight
- 57290.145 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52