Indirubin-5-sulphonate
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Identification
- Generic Name
- Indirubin-5-sulphonate
- DrugBank Accession Number
- DB02519
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 342.326
Monoisotopic: 342.03104213 - Chemical Formula
- C16H10N2O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycogen phosphorylase, muscle form Not Available Humans UCell division control protein 2 homolog Not Available Plasmodium 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
- 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
- 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
- Affected organisms
- 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
Clinical Trials
- Clinical Trials
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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 0.0639 mg/mL ALOGPS logP 0.73 ALOGPS logP -0.41 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) -2.1 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 112.57 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 89.62 m3·mol-1 Chemaxon Polarizability 33.2 Å3 Chemaxon Number of Rings 4 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 + 0.9385 Blood Brain Barrier - 0.7048 Caco-2 permeable - 0.6022 P-glycoprotein substrate Non-substrate 0.7159 P-glycoprotein inhibitor I Non-inhibitor 0.7648 P-glycoprotein inhibitor II Non-inhibitor 0.6338 Renal organic cation transporter Non-inhibitor 0.9055 CYP450 2C9 substrate Non-substrate 0.6696 CYP450 2D6 substrate Non-substrate 0.815 CYP450 3A4 substrate Non-substrate 0.6056 CYP450 1A2 substrate Non-inhibitor 0.567 CYP450 2C9 inhibitor Non-inhibitor 0.6604 CYP450 2D6 inhibitor Non-inhibitor 0.8873 CYP450 2C19 inhibitor Non-inhibitor 0.7534 CYP450 3A4 inhibitor Non-inhibitor 0.9686 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5776 Ames test AMES toxic 0.5195 Carcinogenicity Carcinogens 0.8458 Biodegradation Not ready biodegradable 0.9896 Rat acute toxicity 2.3871 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9784 hERG inhibition (predictor II) Non-inhibitor 0.7606
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03di-1369000000-42cd0146e0b243e55fef Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-aa25e980a1f84142e0e5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-0906000000-444c2dfd8e1722af5e30 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-41a85931231504f7668c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-f25bcdd7bb5daba23713 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0giv-0595000000-098a7aae794bc7a12182 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1910000000-31ba5c1d864076ee0c11 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]- 180.1332 predictedDeepCCS 1.0 (2019) [M+H]+ 182.49118 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.8928 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen phosphorylase, muscle form
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Allosteric enzyme that catalyzes the rate-limiting step in glycogen catabolism, the phosphorolytic cleavage of glycogen to produce glucose-1-phosphate, and plays a central role in maintaining cellular and organismal glucose homeostasis
- Specific Function
- glycogen phosphorylase activity
- Gene Name
- PYGM
- Uniprot ID
- P11217
- Uniprot Name
- Glycogen phosphorylase, muscle form
- Molecular Weight
- 97091.265 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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]
2. DetailsCell division control protein 2 homolog
- Kind
- Protein
- Organism
- Plasmodium falciparum (isolate K1 / Thailand)
- Pharmacological action
- Unknown
- General Function
- Serine/threonine-protein kinase (PubMed:14604523, PubMed:8844681). Involved in the control of the cell cycle (By similarity). Required for entry into S-phase and mitosis (By similarity). Probable component of the kinase complex that phosphorylates the repetitive C-terminus of RNA polymerase II (By similarity). In schizonts, phosphorylates ORC1 resulting in its dissociation from DNA, relocalization to the cytoplasm and likely its degradation (By similarity).
- Specific Function
- ATP binding
- Gene Name
- CRK2
- Uniprot ID
- Q07785
- Uniprot Name
- Cell division control protein 2 homolog
- Molecular Weight
- 32995.905 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:18