(2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE

Identification

Name
(2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE
Accession Number
DB07493
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: 341.159
Monoisotopic: 339.984740189
Chemical Formula
C16H9BrN2O2
InChI Key
IEQQJQHHJMQETK-YPKPFQOOSA-N
InChI
InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-
IUPAC Name
5-bromo-3-[(2Z)-3-oxo-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one
SMILES
BrC1=CC2=C(NC(=O)\C2=C2/NC3=C(C=CC=C3)C2=O)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHuman
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
5287845
PubChem Substance
99443964
ChemSpider
4450135
ChEMBL
CHEMBL1231469
HET
BRY
PDB Entries
2bhe

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 Solubility0.0189 mg/mLALOGPS
logP3.75ALOGPS
logP3.2ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.25ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.2 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity86.62 m3·mol-1ChemAxon
Polarizability30.99 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8808
Caco-2 permeable-0.5127
P-glycoprotein substrateNon-substrate0.5873
P-glycoprotein inhibitor IInhibitor0.6312
P-glycoprotein inhibitor IIInhibitor0.5875
Renal organic cation transporterNon-inhibitor0.8527
CYP450 2C9 substrateNon-substrate0.8171
CYP450 2D6 substrateNon-substrate0.843
CYP450 3A4 substrateSubstrate0.5092
CYP450 1A2 substrateInhibitor0.8979
CYP450 2C9 inhibitorInhibitor0.805
CYP450 2D6 inhibitorNon-inhibitor0.7569
CYP450 2C19 inhibitorInhibitor0.6649
CYP450 3A4 inhibitorNon-inhibitor0.5571
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9684
Ames testNon AMES toxic0.5323
CarcinogenicityNon-carcinogens0.8647
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2745 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9797
hERG inhibition (predictor II)Non-inhibitor0.591
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

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
Aryl ketones / Secondary alkylarylamines / Benzenoids / Aryl bromides / Vinylogous amides / Secondary carboxylic acid amides / Lactams / Amino acids and derivatives / Enamines / Azacyclic compounds
show 4 more
Substituents
Dihydroindole / Aryl ketone / Secondary aliphatic/aromatic amine / Aryl bromide / Aryl halide / Benzenoid / Vinylogous amide / Amino acid or derivatives / Carboxamide group / Ketone
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Human
Pharmacological action
Unknown
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. 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]

Drug created on September 15, 2010 15:22 / Updated on December 01, 2017 15:51