BI605906   

GtoPdb Ligand ID: 9357

Synonyms: 3-Amino-4-(1,1-difluoro- propyl)-6-(4-methanesulfonyl- piperidin-1-yl)-thieno[2,3- b]pyridine-2-carboxylic acid amide | compound 115 [US20070293533]
Compound class: Synthetic organic
Comment: BI605906 is an inhibitor of IKKβ (IKBKB) [1]. Inhibitors of the kinase activity of the IκB kinase (IKK) complex are in development as novel therapeutics for IKK mediated diseases including autoimmune, inflammatory and cardiovascular diseases, and cancer. A chemical series inluding this structure is claimed in patent US20070293533 [2]. BI605906 was tested in preclinical studies.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 156
Molecular weight 432.11
XLogP 2.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC(c1cc(nc2c1c(N)c(s2)C(=O)N)N1CCC(CC1)S(=O)(=O)C)(F)F
Isomeric SMILES CCC(c1cc(nc2c1c(N)c(s2)C(=O)N)N1CCC(CC1)S(=O)(=O)C)(F)F
InChI InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24)
InChI Key IYHHRZBKXXKDDY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[5,4-b]pyridine-2-carboxamide
Synonyms
3-Amino-4-(1,1-difluoro- propyl)-6-(4-methanesulfonyl- piperidin-1-yl)-thieno[2,3- b]pyridine-2-carboxylic acid amide | compound 115 [US20070293533]
Database Links
GtoPdb PubChem SID 328083459
PubChem CID 23652660
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Tocris
BI 605906
Cat. No. 5300