PHA-408   Click here for help

GtoPdb Ligand ID: 9398

Synonyms: PHA408
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PHA-408 is a selective, ATP-competitive inhibitor of Iκβ kinase β (IKKβ a.k.a. IKK-2; gene symbol IKBKB) [1-2], a drug target for asthma, chronic obstructive pulmonary disease (COPD) and arthritis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 108.86
Molecular weight 559.19
XLogP 4.31
No. Lipinski's rules broken 0
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Canonical SMILES CN1CCN(CC1)c1ncc(c(c1)C(=O)Nc1ccc2c(c1)c1c(CC2)c(nn1c1ccc(cc1)F)C(=O)N)Cl
Isomeric SMILES CN1CCN(CC1)c1ncc(c(c1)C(=O)Nc1ccc2c(c1)c1c(CC2)c(nn1c1ccc(cc1)F)C(=O)N)Cl
InChI InChI=1S/C29H27ClFN7O2/c1-36-10-12-37(13-11-36)25-15-23(24(30)16-33-25)29(40)34-19-6-2-17-3-9-21-26(28(32)39)35-38(27(21)22(17)14-19)20-7-4-18(31)5-8-20/h2,4-8,14-16H,3,9-13H2,1H3,(H2,32,39)(H,34,40)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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Database Links Click here for help
BindingDB Ligand 50308585
CAS Registry No. 503555-55-3 (source: PubChem)
ChEMBL Ligand CHEMBL592893
GtoPdb PubChem SID 328083500
PubChem CID 22291652
Search Google for chemical match using the InChIKey ZLEZHGHFWIHCGU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZLEZHGHFWIHCGU
UniChem Compound Search for chemical match using the InChIKey ZLEZHGHFWIHCGU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZLEZHGHFWIHCGU-UHFFFAOYSA-N