Debromohymenialdisine

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
TargetActionsOrganism
UActivated CDC42 kinase 1Not AvailableHumans
UDual specificity protein kinase CLK1Not 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 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
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

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 Solubility0.5 mg/mLALOGPS
logP-0.13ALOGPS
logP-1.7Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)14.49Chemaxon
pKa (Strongest Basic)5.67Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area112.37 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity64.87 m3·mol-1Chemaxon
Polarizability23.86 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9921
Blood Brain Barrier+0.8326
Caco-2 permeable-0.6093
P-glycoprotein substrateSubstrate0.7497
P-glycoprotein inhibitor INon-inhibitor0.8233
P-glycoprotein inhibitor IINon-inhibitor0.8915
Renal organic cation transporterNon-inhibitor0.6858
CYP450 2C9 substrateNon-substrate0.7773
CYP450 2D6 substrateNon-substrate0.7802
CYP450 3A4 substrateNon-substrate0.5203
CYP450 1A2 substrateNon-inhibitor0.5219
CYP450 2C9 inhibitorNon-inhibitor0.7556
CYP450 2D6 inhibitorNon-inhibitor0.8343
CYP450 2C19 inhibitorNon-inhibitor0.6633
CYP450 3A4 inhibitorNon-inhibitor0.756
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8794
Ames testNon AMES toxic0.5903
CarcinogenicityNon-carcinogens0.9329
BiodegradationNot ready biodegradable0.9303
Rat acute toxicity2.5770 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9537
hERG inhibition (predictor II)Non-inhibitor0.6592
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-MSsplash10-014i-0390000000-526d9ec35eb6738fa73c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-77893166603866b0ebe1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fdk-0950000000-b519ffa20257b12e1969
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0190000000-b39c005f78de64324162
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004m-2890000000-c8f73f844e99ffa6123a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-0960000000-5448fe8d2021940493b5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-5910000000-b36c67fc055c47cc30be
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]-159.8752366
predicted
DarkChem Lite v0.1.0
[M-H]-161.4679366
predicted
DarkChem Lite v0.1.0
[M-H]-154.46095
predicted
DeepCCS 1.0 (2019)
[M+H]+160.8082366
predicted
DarkChem Lite v0.1.0
[M+H]+161.9720366
predicted
DarkChem Lite v0.1.0
[M+H]+156.81895
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.1252366
predicted
DarkChem Lite v0.1.0
[M+Na]+161.7850366
predicted
DarkChem Lite v0.1.0
[M+Na]+162.9121
predicted
DeepCCS 1.0 (2019)

Targets

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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
  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]
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
  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]

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