Indirubin-5-sulphonate

Identification

Name
Indirubin-5-sulphonate
Accession Number
DB02519
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 342.326
Monoisotopic: 342.03104213
Chemical Formula
C16H10N2O5S
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlycogen phosphorylase, muscle formNot AvailableHumans
UCell division control protein 2 homologNot AvailablePlasmodium falciparum (isolate K1 / Thailand)
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

Categories

Drug Categories
Not Available
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
1-sulfo,2-unsubstituted aromatic compounds / Aryl ketones / Secondary alkylarylamines / Benzenoids / Vinylogous amides / Sulfonyls / Organosulfonic acids / Secondary carboxylic acid amides / Lactams / Amino acids and derivatives
show 5 more
Substituents
1-sulfo,2-unsubstituted aromatic compound / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl ketone / Arylsulfonic acid or derivatives / Azacycle / Benzenoid / Carbonyl group / Carboxamide group
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
244021-67-8
InChI Key
IHBOEHLUIBMBMY-YPKPFQOOSA-N
InChI
InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-
IUPAC Name
(Z)-2',3-dioxo-1',2'-dihydro-1H,3H-[2,3'-biindolylidene]-5'-sulfonic acid
SMILES
[H]N1C(=O)\C(C2=C1C=CC(=C2)S(O)(=O)=O)=C1/N([H])C2=CC=CC=C2C1=O

References

General References
Not Available
PubChem Compound
5288641
PubChem Substance
46507110
ChemSpider
4450762
BindingDB
84534
PDBe Ligand
INR
PDB Entries
1e9h / 1uzu / 1v0o

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 Solubility0.0639 mg/mLALOGPS
logP0.73ALOGPS
logP-0.41ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.57 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity89.62 m3·mol-1ChemAxon
Polarizability33.2 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9385
Blood Brain Barrier-0.7048
Caco-2 permeable-0.6022
P-glycoprotein substrateNon-substrate0.7159
P-glycoprotein inhibitor INon-inhibitor0.7648
P-glycoprotein inhibitor IINon-inhibitor0.6338
Renal organic cation transporterNon-inhibitor0.9055
CYP450 2C9 substrateNon-substrate0.6696
CYP450 2D6 substrateNon-substrate0.815
CYP450 3A4 substrateNon-substrate0.6056
CYP450 1A2 substrateNon-inhibitor0.567
CYP450 2C9 inhibitorNon-inhibitor0.6604
CYP450 2D6 inhibitorNon-inhibitor0.8873
CYP450 2C19 inhibitorNon-inhibitor0.7534
CYP450 3A4 inhibitorNon-inhibitor0.9686
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5776
Ames testAMES toxic0.5195
CarcinogenicityCarcinogens 0.8458
BiodegradationNot ready biodegradable0.9896
Rat acute toxicity2.3871 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9784
hERG inhibition (predictor II)Non-inhibitor0.7606
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

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
Gene Name
PYGM
Uniprot ID
P11217
Uniprot Name
Glycogen phosphorylase, muscle form
Molecular Weight
97091.265 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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]
Kind
Protein
Organism
Plasmodium falciparum (isolate K1 / Thailand)
Pharmacological action
Unknown
General Function
Rna polymerase ii carboxy-terminal domain kinase activity
Specific Function
Plays a key role in the control of the eukaryotic cell cycle. It is required in higher cells for entry into S-phase and mitosis. Component of the kinase complex that phosphorylates the repetitive C...
Gene Name
CRK2
Uniprot ID
Q07785
Uniprot Name
Cell division control protein 2 homolog
Molecular Weight
32995.905 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on July 02, 2020 07:18

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