Basic information
- CAS
244021-67-8- Standard SMILES
O=C1C(c2c(O)[nH]c3ccc(S(=O)(=O)O)cc23)=Nc2ccccc21- InChIKey
IHBOEHLUIBMBMY-UHFFFAOYSA-N- Molecular formula
- C16H10N2O5S
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 342.0310426
Names & identifiers
- Preferred name
- Indirubin-5-sulfonate
- IUPAC
- 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonic acid
- English name
- Indirubin-5-sulfonate
- Molecular formula
- C16H10N2O5S
- Molecular weight
- 342.33
Names & synonyms
Indirubin-5-sulfonate244021-67-8RefChem:790921indirubin-5-sulphonateCHEMBL1207227CHEMBL12086002',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFONIC ACID1v0oIndirubin derivative, 20SCHEMBL490806orb1709412BDBM84534
Show more names
Indirubin 5 sulfonate,Indirubin5sulfonate1H-Indole-5-sulfonic acid, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-2,3-dihydro-2-oxo-
A05-A11B1-IUJA02167BDBM50023871BDBM50593898NSC717821AKOS040733447DB02519NSC-717821
Database identifiers
- CAS
244021-67-8- PubChem CID
- 3708
- ChEMBL
CHEMBL1207227、CHEMBL1208600- Nikkaji
- J2.266.577D
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 670
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Density
- 1.647 · 1.647±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- -1.02 · -1.02±0.20(Predicted)
Chemistry & industry
Applications
UsesIndirubin-5-sulfonate is a cyclin-dependent kinase (CDK) inhibitor, with IC50 values of 55 nM, 35 nM, 150 nM, 300 nM and 65 nM for CDK1/cyclin B, CDK2/cyclin A, CDK2/cyclin E, CDK4/cyclin D1, and CDK5/p35, respectively[1]. Indirubin-5-sulfonate also shows inhibitory activity against GSK-3β[2].
Suppliers6 total
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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